N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide

C23H24N2O2S — CID 53034915

IUPACN-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)Sc1ccccc1C(=O)N2C1CC1)C1CCCCC1
InChIInChI=1S/C23H24N2O2S/c26-22(15-6-2-1-3-7-15)24-16-10-13-19-21(14-16)28-20-9-5-4-8-18(20)23(27)25(19)17-11-12-17/h4-5,8-10,13-15,17H,1-3,6-7,11-12H2,(H,24,26)
InChIKeyZZIASCOWGXLJRF-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.48
Rot. Bonds3

About N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide

N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide (PubChem CID 53034915) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide
PubChem CID53034915
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC NameN-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)Sc1ccccc1C(=O)N2C1CC1)C1CCCCC1
InChIInChI=1S/C23H24N2O2S/c26-22(15-6-2-1-3-7-15)24-16-10-13-19-21(14-16)28-20-9-5-4-8-18(20)23(27)25(19)17-11-12-17/h4-5,8-10,13-15,17H,1-3,6-7,11-12H2,(H,24,26)
InChIKeyZZIASCOWGXLJRF-UHFFFAOYSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 53095133
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 71843434
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(4-methoxyphenyl)propanamide
CID 53034913
N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182710
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182619
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one
CID 53095632
1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea
CID 172627314
N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
CID 172627328
N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)cyclohexanecarboxamide
CID 40829137
5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide
CID 53211816
N-[[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 50808279

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide?
The IUPAC name of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide (CID 53034915) is N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide is O=C(Nc1ccc2c(c1)Sc1ccccc1C(=O)N2C1CC1)C1CCCCC1.
What is the InChIKey of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide?
The InChIKey is ZZIASCOWGXLJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c26-22(15-6-2-1-3-7-15)24-16-10-13-19-21(14-16)28-20-9-5-4-8-18(20)23(27)25(19)17-11-12-17/h4-5,8-10,13-15,17H,1-3,6-7,11-12H2,(H,24,26).
What are the key properties of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide?
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide has a molecular weight of 392.52 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide is sourced from PubChem (CID 53034915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).