N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H22N2OS — CID 15990544

IUPACN-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccccc3)ccc2Sc2ccccc21
InChIInChI=1S/C24H22N2OS/c1-2-8-20-19-11-6-7-12-22(19)28-23-14-13-18(15-21(23)26-20)24(27)25-16-17-9-4-3-5-10-17/h3-7,9-15H,2,8,16H2,1H3,(H,25,27)
InChIKeyQMBIHWPGDYXDIT-UHFFFAOYSA-N
MW386.52 g/mol
LogP6.00
Rot. Bonds5

About N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990544) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990544
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC NameN-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(=O)NCc3ccccc3)ccc2Sc2ccccc21
InChIInChI=1S/C24H22N2OS/c1-2-8-20-19-11-6-7-12-22(19)28-23-14-13-18(15-21(23)26-20)24(27)25-16-17-9-4-3-5-10-17/h3-7,9-15H,2,8,16H2,1H3,(H,25,27)
InChIKeyQMBIHWPGDYXDIT-UHFFFAOYSA-N
XLogP6.00
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.00
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-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990544) is N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(=O)NCc3ccccc3)ccc2Sc2ccccc21.
What is the InChIKey of N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QMBIHWPGDYXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-2-8-20-19-11-6-7-12-22(19)28-23-14-13-18(15-21(23)26-20)24(27)25-16-17-9-4-3-5-10-17/h3-7,9-15H,2,8,16H2,1H3,(H,25,27).
What are the key properties of N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).