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

C29H20F4N2O2S — CID 20886038

IUPACN-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2
InChIInChI=1S/C29H20F4N2O2S/c30-22-5-3-4-19(14-22)16-34-27(36)20-10-13-26-24(15-20)35(28(37)23-6-1-2-7-25(23)38-26)17-18-8-11-21(12-9-18)29(31,32)33/h1-15H,16-17H2,(H,34,36)
InChIKeyZFDJDCJQIMBXHU-UHFFFAOYSA-N
MW536.55 g/mol
LogP7.09
Rot. Bonds5

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

N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20886038) has the molecular formula C29H20F4N2O2S and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20886038
Molecular FormulaC29H20F4N2O2S
Molecular Weight536.55 g/mol
Exact Mass536.12
IUPAC NameN-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2
InChIInChI=1S/C29H20F4N2O2S/c30-22-5-3-4-19(14-22)16-34-27(36)20-10-13-26-24(15-20)35(28(37)23-6-1-2-7-25(23)38-26)17-18-8-11-21(12-9-18)29(31,32)33/h1-15H,16-17H2,(H,34,36)
InChIKeyZFDJDCJQIMBXHU-UHFFFAOYSA-N
XLogP7.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990837
N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4672367
5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3451889
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854151
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 129419663
5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5080375
5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854140
5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20886038) is N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cccc(F)c1)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ZFDJDCJQIMBXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N2O2S/c30-22-5-3-4-19(14-22)16-34-27(36)20-10-13-26-24(15-20)35(28(37)23-6-1-2-7-25(23)38-26)17-18-8-11-21(12-9-18)29(31,32)33/h1-15H,16-17H2,(H,34,36).
What are the key properties of N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 536.55 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20886038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).