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

C30H35N3O3S — CID 92663035

IUPAC(11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C30H35N3O3S/c1-5-32(6-2)17-9-16-31-29(34)23-14-15-28-26(19-23)33(20-24-18-21(3)12-13-22(24)4)30(35)25-10-7-8-11-27(25)37(28)36/h7-8,10-15,18-19H,5-6,9,16-17,20H2,1-4H3,(H,31,34)/t37-/m0/s1
InChIKeyAGTBUGFVOVOTBK-QNGWXLTQSA-N
MW517.70 g/mol
LogP5.09
Rot. Bonds9

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

(11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663035) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is (11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92663035
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name(11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C30H35N3O3S/c1-5-32(6-2)17-9-16-31-29(34)23-14-15-28-26(19-23)33(20-24-18-21(3)12-13-22(24)4)30(35)25-10-7-8-11-27(25)37(28)36/h7-8,10-15,18-19H,5-6,9,16-17,20H2,1-4H3,(H,31,34)/t37-/m0/s1
InChIKeyAGTBUGFVOVOTBK-QNGWXLTQSA-N
XLogP5.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663037
N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255340
(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-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486686
5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496660
N-[3-(diethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4077357
(11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486680
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 93159907
(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663019
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861223
(11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663132

Frequently Asked Questions

What is the IUPAC name of (11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663035) is (11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN(CC)CCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1[S@@]2=O.
What is the InChIKey of (11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is AGTBUGFVOVOTBK-QNGWXLTQSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-5-32(6-2)17-9-16-31-29(34)23-14-15-28-26(19-23)33(20-24-18-21(3)12-13-22(24)4)30(35)25-10-7-8-11-27(25)37(28)36/h7-8,10-15,18-19H,5-6,9,16-17,20H2,1-4H3,(H,31,34)/t37-/m0/s1.
What are the key properties of (11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 517.70 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).