6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C23H20N2OS — CID 6621814

IUPAC6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C23H20N2OS/c1-15-7-9-17(10-8-15)14-24-23(26)18-11-12-22-20(13-18)25-16(2)19-5-3-4-6-21(19)27-22/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeySGIRVNLNKOYEOV-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.53
Rot. Bonds3

About 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 6621814) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID6621814
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C23H20N2OS/c1-15-7-9-17(10-8-15)14-24-23(26)18-11-12-22-20(13-18)25-16(2)19-5-3-4-6-21(19)27-22/h3-13H,14H2,1-2H3,(H,24,26)
InChIKeySGIRVNLNKOYEOV-UHFFFAOYSA-N
XLogP5.53
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.53
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-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 6621814) is 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is CC1=Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2Sc2ccccc21.
What is the InChIKey of 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SGIRVNLNKOYEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-15-7-9-17(10-8-15)14-24-23(26)18-11-12-22-20(13-18)25-16(2)19-5-3-4-6-21(19)27-22/h3-13H,14H2,1-2H3,(H,24,26).
What are the key properties of 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 6621814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).