N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C20H20N2O2S — CID 4577044

IUPACN-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C20H20N2O2S/c23-19(21-14-6-2-1-3-7-14)13-10-11-18-16(12-13)22-20(24)15-8-4-5-9-17(15)25-18/h4-5,8-12,14H,1-3,6-7H2,(H,21,23)(H,22,24)
InChIKeyWNPAGKHJTUMNAV-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.47
Rot. Bonds2

About N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4577044) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4577044
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC NameN-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C20H20N2O2S/c23-19(21-14-6-2-1-3-7-14)13-10-11-18-16(12-13)22-20(24)15-8-4-5-9-17(15)25-18/h4-5,8-12,14H,1-3,6-7H2,(H,21,23)(H,22,24)
InChIKeyWNPAGKHJTUMNAV-UHFFFAOYSA-N
XLogP4.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373394
6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885129
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373200
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885141

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 4577044) is N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCCCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WNPAGKHJTUMNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-19(21-14-6-2-1-3-7-14)13-10-11-18-16(12-13)22-20(24)15-8-4-5-9-17(15)25-18/h4-5,8-12,14H,1-3,6-7H2,(H,21,23)(H,22,24).
What are the key properties of N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4577044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).