4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

C21H21N3O2S2 — CID 94136580

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O2S2/c25-19(23-17-6-3-4-12-22-20(17)26)15-10-8-14(9-11-15)13-27-21-24-16-5-1-2-7-18(16)28-21/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeySLWKLAABNFEICS-KRWDZBQOSA-N
MW411.55 g/mol
LogP3.99
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide (PubChem CID 94136580) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
PubChem CID94136580
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O2S2/c25-19(23-17-6-3-4-12-22-20(17)26)15-10-8-14(9-11-15)13-27-21-24-16-5-1-2-7-18(16)28-21/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeySLWKLAABNFEICS-KRWDZBQOSA-N
XLogP3.99
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 75403823
N-(2-adamantylideneamino)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
CID 16556025
4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 102851110
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-oxocyclohexen-1-yl)benzohydrazide
CID 2408561
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
CID 2353656
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 46456274
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[2-(2-fluorophenyl)acetyl]benzohydrazide
CID 24635702
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-(2-oxoazepan-3-yl)benzamide
CID 71892722
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol
CID 70165986

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide (CID 94136580) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide is O=C(N[C@H]1CCCCNC1=O)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The InChIKey is SLWKLAABNFEICS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c25-19(23-17-6-3-4-12-22-20(17)26)15-10-8-14(9-11-15)13-27-21-24-16-5-1-2-7-18(16)28-21/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide has a molecular weight of 411.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide is sourced from PubChem (CID 94136580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).