N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C24H19N3O3S — CID 57377247

IUPACN-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21
InChIInChI=1S/C24H19N3O3S/c1-2-27-20-13-18(23(28)26-15-17-9-7-16(14-25)8-10-17)11-12-22(20)31(30)21-6-4-3-5-19(21)24(27)29/h3-13H,2,15H2,1H3,(H,26,28)
InChIKeyVUTNNUCTOQWFCV-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.64
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57377247) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57377247
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC NameN-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21
InChIInChI=1S/C24H19N3O3S/c1-2-27-20-13-18(23(28)26-15-17-9-7-16(14-25)8-10-17)11-12-22(20)31(30)21-6-4-3-5-19(21)24(27)29/h3-13H,2,15H2,1H3,(H,26,28)
InChIKeyVUTNNUCTOQWFCV-UHFFFAOYSA-N
XLogP3.64
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[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
5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57377245
(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 N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57377247) is N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VUTNNUCTOQWFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-2-27-20-13-18(23(28)26-15-17-9-7-16(14-25)8-10-17)11-12-22(20)31(30)21-6-4-3-5-19(21)24(27)29/h3-13H,2,15H2,1H3,(H,26,28).
What are the key properties of N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57377247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).