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Analogs

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Popular Name: 4-fluoro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 4-fluoro-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 7.71 -44.41 2 2 1 16 255.382 4 ↓
Mid Mid (pH 6-8) 2.65 5.7 -4.41 1 2 0 15 254.374 4 ↓

Analogs

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Popular Name: 2-bromo-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 2-bromo-N-[2-(1,4-thiazepan-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 8.36 -40.49 2 2 1 16 316.288 4 ↓
Mid Mid (pH 6-8) 3.24 6.35 -3.2 1 2 0 15 315.28 4 ↓

Analogs

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Popular Name: 2-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 2-chloro-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 8.24 -40.43 2 2 1 16 271.837 4 ↓
Mid Mid (pH 6-8) 3.11 6.23 -3.18 1 2 0 15 270.829 4 ↓

Analogs

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Popular Name: 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 3-methyl-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.91 8.31 -40.26 2 2 1 16 251.419 4 ↓
Mid Mid (pH 6-8) 2.91 6.3 -3.44 1 2 0 15 250.411 4 ↓

Analogs

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Popular Name: 4-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 4-methyl-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 8.32 -40.18 2 2 1 16 251.419 4 ↓
Mid Mid (pH 6-8) 2.93 6.31 -3.32 1 2 0 15 250.411 4 ↓

Analogs

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Popular Name: 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 4-chloro-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 8.16 -43.26 2 2 1 16 271.837 4 ↓
Mid Mid (pH 6-8) 3.16 6.15 -3.68 1 2 0 15 270.829 4 ↓

Analogs

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Popular Name: 2-fluoro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 2-fluoro-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 7.73 -41.23 2 2 1 16 255.382 4 ↓
Mid Mid (pH 6-8) 2.60 5.73 -3.91 1 2 0 15 254.374 4 ↓

Analogs

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Popular Name: 3-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 3-chloro-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 8.15 -41.41 2 2 1 16 271.837 4 ↓
Mid Mid (pH 6-8) 3.14 6.14 -3.8 1 2 0 15 270.829 4 ↓

Analogs

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Popular Name: 3-fluoro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 3-fluoro-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 7.71 -42.28 2 2 1 16 255.382 4 ↓
Mid Mid (pH 6-8) 2.62 5.7 -4.5 1 2 0 15 254.374 4 ↓

Analogs

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Popular Name: 3-bromo-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 3-bromo-N-[2-(1,4-thiazepan-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 8.26 -41.3 2 2 1 16 316.288 4 ↓
Mid Mid (pH 6-8) 3.27 6.25 -3.75 1 2 0 15 315.28 4 ↓

Analogs

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Popular Name: 2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 2-methyl-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 8.44 -40.74 2 2 1 16 251.419 4 ↓
Mid Mid (pH 6-8) 2.88 6.43 -3.41 1 2 0 15 250.411 4 ↓

Analogs

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Popular Name: 4-bromo-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 4-bromo-N-[2-(1,4-thiazepan-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 8.27 -43.41 2 2 1 16 316.288 4 ↓
Mid Mid (pH 6-8) 3.29 6.26 -3.6 1 2 0 15 315.28 4 ↓

Analogs

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Popular Name: N-[(2S)-2-(1,4-thiazepan-4-yl)propyl]aniline N-[(2S)-2-(1,4-thiazepan-4-yl)pr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 8.22 -36.95 2 2 1 16 251.419 4 ↓
Mid Mid (pH 6-8) 2.81 6.37 -2.71 1 2 0 15 250.411 4 ↓

Analogs

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Popular Name: N-[(2R)-2-(1,4-thiazepan-4-yl)propyl]aniline N-[(2R)-2-(1,4-thiazepan-4-yl)pr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 8.27 -36.7 2 2 1 16 251.419 4 ↓
Mid Mid (pH 6-8) 2.81 6.96 -2.31 1 2 0 15 250.411 4 ↓

Analogs

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Popular Name: N-[2-(1,4-thiazepan-4-yl)ethyl]aniline N-[2-(1,4-thiazepan-4-yl)ethyl]a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 7.64 -40.23 2 2 1 16 237.392 4 ↓
Hi High (pH 8-9.5) 2.48 5.63 -3.3 1 2 0 15 236.384 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 62109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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