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

C21H23N3O2S — CID 4050099

IUPAC2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
SMILESCC1CCCCN1C(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C21H23N3O2S/c1-14-7-5-6-12-24(14)21(26)22-15-10-11-19-17(13-15)23(2)20(25)16-8-3-4-9-18(16)27-19/h3-4,8-11,13-14H,5-7,12H2,1-2H3,(H,22,26)
InChIKeyPITOWQFUXRGPQU-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.83
Rot. Bonds1

About 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide

2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 4050099) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
PubChem CID4050099
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
SMILESCC1CCCCN1C(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C21H23N3O2S/c1-14-7-5-6-12-24(14)21(26)22-15-10-11-19-17(13-15)23(2)20(25)16-8-3-4-9-18(16)27-19/h3-4,8-11,13-14H,5-7,12H2,1-2H3,(H,22,26)
InChIKeyPITOWQFUXRGPQU-UHFFFAOYSA-N
XLogP4.83
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 ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Propylbenzo[b][1,4]benzothiazepin-6-one
CID 453911
1-(5-Ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
CID 16031499
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849153
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
CID 57383398
N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383406
5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383415
N-(10-Methyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-1-pyrrolidinecarboxamide
CID 3236612
N-(3-acetylphenyl)-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea
CID 3243309
10-allyl-8-[(4-methylpiperazin-1-yl)carbonyl]dibenzo[b,f][1,4]thiazepin-11(10H)-one
CID 3243478
4-methyl-N-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)piperazine-1-carboxamide
CID 4050101
1-(5-Methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
CID 4050278

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide?
The IUPAC name of 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide (CID 4050099) is 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide is CC1CCCCN1C(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2.
What is the InChIKey of 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide?
The InChIKey is PITOWQFUXRGPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-7-5-6-12-24(14)21(26)22-15-10-11-19-17(13-15)23(2)20(25)16-8-3-4-9-18(16)27-19/h3-4,8-11,13-14H,5-7,12H2,1-2H3,(H,22,26).
What are the key properties of 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide?
2-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 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 4050099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).