(11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C27H29N3O3S — CID 92663037

IUPAC(11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)c3ccccc3[S@](=O)c3ccc(C(=O)NCCN(C)C)cc32)c1
InChIInChI=1S/C27H29N3O3S/c1-18-9-10-19(2)21(15-18)17-30-23-16-20(26(31)28-13-14-29(3)4)11-12-25(23)34(33)24-8-6-5-7-22(24)27(30)32/h5-12,15-16H,13-14,17H2,1-4H3,(H,28,31)/t34-/m0/s1
InChIKeyVBKMEBRWQKIPIQ-UMSFTDKQSA-N
MW475.61 g/mol
LogP3.92
Rot. Bonds6

About (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663037) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92663037
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name(11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(C)c(CN2C(=O)c3ccccc3[S@](=O)c3ccc(C(=O)NCCN(C)C)cc32)c1
InChIInChI=1S/C27H29N3O3S/c1-18-9-10-19(2)21(15-18)17-30-23-16-20(26(31)28-13-14-29(3)4)11-12-25(23)34(33)24-8-6-5-7-22(24)27(30)32/h5-12,15-16H,13-14,17H2,1-4H3,(H,28,31)/t34-/m0/s1
InChIKeyVBKMEBRWQKIPIQ-UMSFTDKQSA-N
XLogP3.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663035
(11S)-5-[(2,5-dimethylphenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663068
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 93159907
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255340
(11S)-5-[(4-fluorophenyl)methyl]-N-[2-(4-methylphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662990
3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255364
N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860968
(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662796
(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663019
5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255366
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862

Frequently Asked Questions

What is the IUPAC name of (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663037) is (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(C)c(CN2C(=O)c3ccccc3[S@](=O)c3ccc(C(=O)NCCN(C)C)cc32)c1.
What is the InChIKey of (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VBKMEBRWQKIPIQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-18-9-10-19(2)21(15-18)17-30-23-16-20(26(31)28-13-14-29(3)4)11-12-25(23)34(33)24-8-6-5-7-22(24)27(30)32/h5-12,15-16H,13-14,17H2,1-4H3,(H,28,31)/t34-/m0/s1.
What are the key properties of (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).