(3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

C24H27F2N3O5S — CID 134609179

IUPAC(3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCOc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3ccc(C(=O)NC4CCC(F)(F)CC4)cc32)cc1
InChIInChI=1S/C24H27F2N3O5S/c1-34-18-5-2-15(3-6-18)13-29-20-12-16(22(30)28-17-8-10-24(25,26)11-9-17)4-7-21(20)35(32,33)14-19(27)23(29)31/h2-7,12,17,19H,8-11,13-14,27H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyMAMFKLJDZWEWDG-IBGZPJMESA-N
MW507.56 g/mol
LogP2.65
Rot. Bonds5

About (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

(3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 134609179) has the molecular formula C24H27F2N3O5S and a molecular weight of 507.56 g/mol. Its IUPAC name is (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
PubChem CID134609179
Molecular FormulaC24H27F2N3O5S
Molecular Weight507.56 g/mol
Exact Mass507.16
IUPAC Name(3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
SMILESCOc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3ccc(C(=O)NC4CCC(F)(F)CC4)cc32)cc1
InChIInChI=1S/C24H27F2N3O5S/c1-34-18-5-2-15(3-6-18)13-29-20-12-16(22(30)28-17-8-10-24(25,26)11-9-17)4-7-21(20)35(32,33)14-19(27)23(29)31/h2-7,12,17,19H,8-11,13-14,27H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyMAMFKLJDZWEWDG-IBGZPJMESA-N
XLogP2.65
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-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

(3R)-3-amino-N-(3,3-difluorocyclobutyl)-5-[(3-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608730
tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609255
(3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134609261
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 137357990
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(1R)-1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608734
(3R)-3-amino-8-fluoro-5-[(4-methoxyphenyl)methyl]-N-(oxan-4-ylmethyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608838
benzyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(oxan-4-ylcarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 135140632
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 162195247
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-1,1-dioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 146862817
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608751
tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609324
tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 162256098

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 134609179) is (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is COc1ccc(CN2C(=O)[C@@H](N)CS(=O)(=O)c3ccc(C(=O)NC4CCC(F)(F)CC4)cc32)cc1.
What is the InChIKey of (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
The InChIKey is MAMFKLJDZWEWDG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27F2N3O5S/c1-34-18-5-2-15(3-6-18)13-29-20-12-16(22(30)28-17-8-10-24(25,26)11-9-17)4-7-21(20)35(32,33)14-19(27)23(29)31/h2-7,12,17,19H,8-11,13-14,27H2,1H3,(H,28,30)/t19-/m0/s1.
What are the key properties of (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134609179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).