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

C20H22N4O2S — CID 4050101

IUPAC4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)CC1
InChIInChI=1S/C20H22N4O2S/c1-22-9-11-24(12-10-22)20(26)21-14-7-8-18-16(13-14)23(2)19(25)15-5-3-4-6-17(15)27-18/h3-8,13H,9-12H2,1-2H3,(H,21,26)
InChIKeyCNJFGQLFNXBLMP-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.21
Rot. Bonds1

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

4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide (PubChem CID 4050101) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide
PubChem CID4050101
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)CC1
InChIInChI=1S/C20H22N4O2S/c1-22-9-11-24(12-10-22)20(26)21-14-7-8-18-16(13-14)23(2)19(25)15-5-3-4-6-17(15)27-18/h3-8,13H,9-12H2,1-2H3,(H,21,26)
InChIKeyCNJFGQLFNXBLMP-UHFFFAOYSA-N
XLogP3.21
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide (CID 4050101) is 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide is CN1CCN(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)piperazine-1-carboxamide?
The InChIKey is CNJFGQLFNXBLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-22-9-11-24(12-10-22)20(26)21-14-7-8-18-16(13-14)23(2)19(25)15-5-3-4-6-17(15)27-18/h3-8,13H,9-12H2,1-2H3,(H,21,26).
What are the key properties of 4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide?
4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperazine-1-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 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)piperazine-1-carboxamide is sourced from PubChem (CID 4050101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).