5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H30N2O2S — CID 5142267

IUPAC5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIInChI=1S/C29H30N2O2S/c32-28(30-23-13-7-2-1-3-8-14-23)22-17-18-27-25(19-22)31(20-21-11-5-4-6-12-21)29(33)24-15-9-10-16-26(24)34-27/h4-6,9-12,15-19,23H,1-3,7-8,13-14,20H2,(H,30,32)
InChIKeyZAPDRMUSGQRWNC-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.84
Rot. Bonds4

About 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5142267) has the molecular formula C29H30N2O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5142267
Molecular FormulaC29H30N2O2S
Molecular Weight470.64 g/mol
Exact Mass470.20
IUPAC Name5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIInChI=1S/C29H30N2O2S/c32-28(30-23-13-7-2-1-3-8-14-23)22-17-18-27-25(19-22)31(20-21-11-5-4-6-12-21)29(33)24-15-9-10-16-26(24)34-27/h4-6,9-12,15-19,23H,1-3,7-8,13-14,20H2,(H,30,32)
InChIKeyZAPDRMUSGQRWNC-UHFFFAOYSA-N
XLogP6.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide 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

5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990837
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3251612
N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4097900
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662851
5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98477561
5-[(3-chlorophenyl)methyl]-N-[3-[cyclohexyl(methyl)amino]propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 56680548
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230
5-[(3-chlorophenyl)methyl]-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3606874
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060427
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-[(4-methylsulfanylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92660841

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5142267) is 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCCCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2.
What is the InChIKey of 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ZAPDRMUSGQRWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2S/c32-28(30-23-13-7-2-1-3-8-14-23)22-17-18-27-25(19-22)31(20-21-11-5-4-6-12-21)29(33)24-15-9-10-16-26(24)34-27/h4-6,9-12,15-19,23H,1-3,7-8,13-14,20H2,(H,30,32).
What are the key properties of 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5142267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).