N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C27H23F3N2O2S — CID 15990837

IUPACN-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2
InChIInChI=1S/C27H23F3N2O2S/c28-27(29,30)19-12-9-17(10-13-19)16-32-22-15-18(25(33)31-20-5-1-2-6-20)11-14-24(22)35-23-8-4-3-7-21(23)26(32)34/h3-4,7-15,20H,1-2,5-6,16H2,(H,31,33)
InChIKeyMCYZIYWKIYAWFM-UHFFFAOYSA-N
MW496.55 g/mol
LogP6.69
Rot. Bonds4

About N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990837) has the molecular formula C27H23F3N2O2S and a molecular weight of 496.55 g/mol. Its IUPAC name is N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990837
Molecular FormulaC27H23F3N2O2S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC NameN-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2
InChIInChI=1S/C27H23F3N2O2S/c28-27(29,30)19-12-9-17(10-13-19)16-32-22-15-18(25(33)31-20-5-1-2-6-20)11-14-24(22)35-23-8-4-3-7-21(23)26(32)34/h3-4,7-15,20H,1-2,5-6,16H2,(H,31,33)
InChIKeyMCYZIYWKIYAWFM-UHFFFAOYSA-N
XLogP6.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 129419663
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3251612
N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20886038
N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4097900
(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662851
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-[(4-methylsulfanylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92660841
5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98477561
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030
5-[(3-chlorophenyl)methyl]-N-[3-[cyclohexyl(methyl)amino]propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 56680548
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990837) is N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2.
What is the InChIKey of N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is MCYZIYWKIYAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O2S/c28-27(29,30)19-12-9-17(10-13-19)16-32-22-15-18(25(33)31-20-5-1-2-6-20)11-14-24(22)35-23-8-4-3-7-21(23)26(32)34/h3-4,7-15,20H,1-2,5-6,16H2,(H,31,33).
What are the key properties of N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).