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

C17H16N2OS — CID 71055328

IUPAC6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(N)=O)ccc2Sc2ccccc21
InChIInChI=1S/C17H16N2OS/c1-2-5-13-12-6-3-4-7-15(12)21-16-9-8-11(17(18)20)10-14(16)19-13/h3-4,6-10H,2,5H2,1H3,(H2,18,20)
InChIKeyIDESJYPUUHZXHU-UHFFFAOYSA-N
MW296.40 g/mol
LogP4.17
Rot. Bonds3

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

6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 71055328) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID71055328
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCC1=Nc2cc(C(N)=O)ccc2Sc2ccccc21
InChIInChI=1S/C17H16N2OS/c1-2-5-13-12-6-3-4-7-15(12)21-16-9-8-11(17(18)20)10-14(16)19-13/h3-4,6-10H,2,5H2,1H3,(H2,18,20)
InChIKeyIDESJYPUUHZXHU-UHFFFAOYSA-N
XLogP4.17
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 12a
CID 42617993
N-[3-(4-Methyl-1-piperazinyl)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-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
N-[3-(Diethylamino)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990528
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-(4-Methylcyclohexyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990543
N-Benzyl-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990544
N-(2-Methoxyethyl)-2,11-dimethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990575

Frequently Asked Questions

What is the IUPAC name of 6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 71055328) is 6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCC1=Nc2cc(C(N)=O)ccc2Sc2ccccc21.
What is the InChIKey of 6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is IDESJYPUUHZXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-2-5-13-12-6-3-4-7-15(12)21-16-9-8-11(17(18)20)10-14(16)19-13/h3-4,6-10H,2,5H2,1H3,(H2,18,20).
What are the key properties of 6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 71055328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).