(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide

C18H24N2O4S2 — CID 95089952

IUPAC(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
SMILESC[C@@H](CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C18H24N2O4S2/c1-12(10-18(22)19-13-4-2-3-5-13)26(23,24)14-6-7-16-15(11-14)20-17(21)8-9-25-16/h6-7,11-13H,2-5,8-10H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKeyGHNGBDNKJXQMCM-LBPRGKRZSA-N
MW396.53 g/mol
LogP2.73
Rot. Bonds5

About (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide

(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (PubChem CID 95089952) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
PubChem CID95089952
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
SMILESC[C@@H](CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C18H24N2O4S2/c1-12(10-18(22)19-13-4-2-3-5-13)26(23,24)14-6-7-16-15(11-14)20-17(21)8-9-25-16/h6-7,11-13H,2-5,8-10H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKeyGHNGBDNKJXQMCM-LBPRGKRZSA-N
XLogP2.73
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 46276291
N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 20911788
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076
N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122030
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
(3S)-N-(2-methoxyethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090012
N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide
CID 20927802
N-(2-ethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122026
7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53122035
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089942
(3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089999
(3S)-N-(3,4-difluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090044

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The IUPAC name of (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide (CID 95089952) is (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide.
What is the SMILES notation for (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The canonical SMILES for (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is C[C@@H](CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
The InChIKey is GHNGBDNKJXQMCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-12(10-18(22)19-13-4-2-3-5-13)26(23,24)14-6-7-16-15(11-14)20-17(21)8-9-25-16/h6-7,11-13H,2-5,8-10H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide?
(3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide has a molecular weight of 396.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide is sourced from PubChem (CID 95089952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).