N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C27H27ClN4O2S — CID 20885137

IUPACN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(Cl)cc1N1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1
InChIInChI=1S/C27H27ClN4O2S/c1-18-6-8-20(28)17-23(18)32-14-12-31(13-15-32)11-10-29-26(33)19-7-9-25-22(16-19)30-27(34)21-4-2-3-5-24(21)35-25/h2-9,16-17H,10-15H2,1H3,(H,29,33)(H,30,34)
InChIKeySBKZGSGPYUUDMH-UHFFFAOYSA-N
MW507.06 g/mol
LogP4.92
Rot. Bonds5

About N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20885137) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20885137
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(Cl)cc1N1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1
InChIInChI=1S/C27H27ClN4O2S/c1-18-6-8-20(28)17-23(18)32-14-12-31(13-15-32)11-10-29-26(33)19-7-9-25-22(16-19)30-27(34)21-4-2-3-5-24(21)35-25/h2-9,16-17H,10-15H2,1H3,(H,29,33)(H,30,34)
InChIKeySBKZGSGPYUUDMH-UHFFFAOYSA-N
XLogP4.92
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3529954
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885129
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3616347
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6014182
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 122176317
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 126479012
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20885137) is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(Cl)cc1N1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1.
What is the InChIKey of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SBKZGSGPYUUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-18-6-8-20(28)17-23(18)32-14-12-31(13-15-32)11-10-29-26(33)19-7-9-25-22(16-19)30-27(34)21-4-2-3-5-24(21)35-25/h2-9,16-17H,10-15H2,1H3,(H,29,33)(H,30,34).
What are the key properties of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 507.06 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20885137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).