5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C24H19F3N2O3S — CID 57377245

IUPAC5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C24H19F3N2O3S/c1-2-29-19-13-16(22(30)28-14-15-7-10-17(11-8-15)24(25,26)27)9-12-21(19)33(32)20-6-4-3-5-18(20)23(29)31/h3-13H,2,14H2,1H3,(H,28,30)
InChIKeyQBMLPMWWISTVQZ-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.78
Rot. Bonds4

About 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57377245) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57377245
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C24H19F3N2O3S/c1-2-29-19-13-16(22(30)28-14-15-7-10-17(11-8-15)24(25,26)27)9-12-21(19)33(32)20-6-4-3-5-18(20)23(29)31/h3-13H,2,14H2,1H3,(H,28,30)
InChIKeyQBMLPMWWISTVQZ-UHFFFAOYSA-N
XLogP4.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ML321
CID 57377246
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
10-ethyl-N-(4-methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007816
10-ethyl-N~8~-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007820
5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861041
PfG6PDH inhibitor ML304
CID 56639562
N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57377247
(11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383397
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
CID 57383398
N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383399
N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383400
(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383401

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 57377245) is 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QBMLPMWWISTVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-2-29-19-13-16(22(30)28-14-15-7-10-17(11-8-15)24(25,26)27)9-12-21(19)33(32)20-6-4-3-5-18(20)23(29)31/h3-13H,2,14H2,1H3,(H,28,30).
What are the key properties of 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 472.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57377245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).