4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide

C21H23N3O2S — CID 22511563

IUPAC4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)CC1
InChIInChI=1S/C21H23N3O2S/c1-14-9-11-24(12-10-14)21(26)22-15-7-8-19-17(13-15)23(2)20(25)16-5-3-4-6-18(16)27-19/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)
InChIKeyJUCRTYZEUBAGFD-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.69
Rot. Bonds1

About 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide

4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 22511563) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
PubChem CID22511563
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)CC1
InChIInChI=1S/C21H23N3O2S/c1-14-9-11-24(12-10-14)21(26)22-15-7-8-19-17(13-15)23(2)20(25)16-5-3-4-6-18(16)27-19/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)
InChIKeyJUCRTYZEUBAGFD-UHFFFAOYSA-N
XLogP4.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide
CID 22511648
2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
CID 4050099
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide
CID 22511607
1-(3-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 4050106
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 22511576
N-(4-chloro-3-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223585
(4-methylpiperidin-1-yl)-phenothiazin-10-ylmethanone
CID 714968
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618
4-methyl-N-[3-(sulfamoylamino)phenyl]piperidine-1-carboxamide
CID 79158927
2-fluoro-4-[(4-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 107793053
4-benzoyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 60546042

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide?
The IUPAC name of 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide (CID 22511563) is 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide is CC1CCN(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)CC1.
What is the InChIKey of 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide?
The InChIKey is JUCRTYZEUBAGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-9-11-24(12-10-14)21(26)22-15-7-8-19-17(13-15)23(2)20(25)16-5-3-4-6-18(16)27-19/h3-8,13-14H,9-12H2,1-2H3,(H,22,26).
What are the key properties of 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide?
4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 22511563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).