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

C27H28N2O3S — CID 57383400

IUPACN-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C27H28N2O3S/c1-5-29-22-16-19(25(30)28-17-18-10-13-20(14-11-18)27(2,3)4)12-15-24(22)33(32)23-9-7-6-8-21(23)26(29)31/h6-16H,5,17H2,1-4H3,(H,28,30)
InChIKeyLQLUWXFUOXBBHP-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.06
Rot. Bonds4

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

N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383400) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383400
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C27H28N2O3S/c1-5-29-22-16-19(25(30)28-17-18-10-13-20(14-11-18)27(2,3)4)12-15-24(22)33(32)23-9-7-6-8-21(23)26(29)31/h6-16H,5,17H2,1-4H3,(H,28,30)
InChIKeyLQLUWXFUOXBBHP-UHFFFAOYSA-N
XLogP5.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-tert-butylphenyl)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
PfG6PDH inhibitor ML304
CID 56639562
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-[4-(11H-Dibenzo[b,f][1,4]thiazepine-10-carbonyl)-phenyl]-2-methyl-benzamide
CID 15307988
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
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
2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1lambda4,5-benzothiazepine-5-carbonyl)phenyl]benzamide
CID 19607875
5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861041
5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57377245
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383400) is N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is LQLUWXFUOXBBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-5-29-22-16-19(25(30)28-17-18-10-13-20(14-11-18)27(2,3)4)12-15-24(22)33(32)23-9-7-6-8-21(23)26(29)31/h6-16H,5,17H2,1-4H3,(H,28,30).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).