N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

C17H16N2OS — CID 15990577

IUPACN,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)N=C(C)c1cc(C)ccc1S2
InChIInChI=1S/C17H16N2OS/c1-10-4-6-15-13(8-10)11(2)19-14-9-12(17(20)18-3)5-7-16(14)21-15/h4-9H,1-3H3,(H,18,20)
InChIKeyRVFLQPMODRYXOZ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.96
Rot. Bonds1

About N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990577) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990577
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)N=C(C)c1cc(C)ccc1S2
InChIInChI=1S/C17H16N2OS/c1-10-4-6-15-13(8-10)11(2)19-14-9-12(17(20)18-3)5-7-16(14)21-15/h4-9H,1-3H3,(H,18,20)
InChIKeyRVFLQPMODRYXOZ-UHFFFAOYSA-N
XLogP3.96
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.96
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, 12a
CID 42617993
Dibenzothiazepine, 12g
CID 42617996
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
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

Frequently Asked Questions

What is the IUPAC name of N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990577) is N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is CNC(=O)c1ccc2c(c1)N=C(C)c1cc(C)ccc1S2.
What is the InChIKey of N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RVFLQPMODRYXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-10-4-6-15-13(8-10)11(2)19-14-9-12(17(20)18-3)5-7-16(14)21-15/h4-9H,1-3H3,(H,18,20).
What are the key properties of N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,6,8-trimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).