N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H28N2OS — CID 15990543

IUPACN-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NC3CCC(C)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C24H28N2OS/c1-3-6-20-19-7-4-5-8-22(19)28-23-14-11-17(15-21(23)26-20)24(27)25-18-12-9-16(2)10-13-18/h4-5,7-8,11,14-16,18H,3,6,9-10,12-13H2,1-2H3,(H,25,27)
InChIKeyBADHOFIEYOBYIV-UHFFFAOYSA-N
MW392.57 g/mol
LogP6.38
Rot. Bonds4

About N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990543) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990543
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC NameN-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NC3CCC(C)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C24H28N2OS/c1-3-6-20-19-7-4-5-8-22(19)28-23-14-11-17(15-21(23)26-20)24(27)25-18-12-9-16(2)10-13-18/h4-5,7-8,11,14-16,18H,3,6,9-10,12-13H2,1-2H3,(H,25,27)
InChIKeyBADHOFIEYOBYIV-UHFFFAOYSA-N
XLogP6.38
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12j
CID 16226526
Dibenzothiazepine, 12a
CID 42617993
Dibenzothiazepine, 12g
CID 42617996
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-[3-(4-methylpiperazin-1-yl)propyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 6619376
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990543) is N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NC3CCC(C)CC3)ccc2Sc2ccccc21.
What is the InChIKey of N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BADHOFIEYOBYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-3-6-20-19-7-4-5-8-22(19)28-23-14-11-17(15-21(23)26-20)24(27)25-18-12-9-16(2)10-13-18/h4-5,7-8,11,14-16,18H,3,6,9-10,12-13H2,1-2H3,(H,25,27).
What are the key properties of N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 392.57 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).