(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C28H27ClN2O3S — CID 92662851

IUPAC(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C28H27ClN2O3S/c29-21-14-11-19(12-15-21)18-31-24-17-20(27(32)30-22-7-3-1-2-4-8-22)13-16-26(24)35(34)25-10-6-5-9-23(25)28(31)33/h5-6,9-17,22H,1-4,7-8,18H2,(H,30,32)/t35-/m0/s1
InChIKeyOCMCYGQCBPVBOV-DHUJRADRSA-N
MW507.06 g/mol
LogP6.12
Rot. Bonds4

About (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92662851) has the molecular formula C28H27ClN2O3S and a molecular weight of 507.06 g/mol. Its IUPAC name is (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92662851
Molecular FormulaC28H27ClN2O3S
Molecular Weight507.06 g/mol
Exact Mass506.14
IUPAC Name(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C28H27ClN2O3S/c29-21-14-11-19(12-15-21)18-31-24-17-20(27(32)30-22-7-3-1-2-4-8-22)13-16-26(24)35(34)25-10-6-5-9-23(25)28(31)33/h5-6,9-17,22H,1-4,7-8,18H2,(H,30,32)/t35-/m0/s1
InChIKeyOCMCYGQCBPVBOV-DHUJRADRSA-N
XLogP6.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662796
(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
5-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860890
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
(11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663132
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860871
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860894
(11R)-5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208061
N-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 90297855
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419

Frequently Asked Questions

What is the IUPAC name of (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92662851) is (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCCCCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O.
What is the InChIKey of (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OCMCYGQCBPVBOV-DHUJRADRSA-N. The full InChI is InChI=1S/C28H27ClN2O3S/c29-21-14-11-19(12-15-21)18-31-24-17-20(27(32)30-22-7-3-1-2-4-8-22)13-16-26(24)35(34)25-10-6-5-9-23(25)28(31)33/h5-6,9-17,22H,1-4,7-8,18H2,(H,30,32)/t35-/m0/s1.
What are the key properties of (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 507.06 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92662851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).