(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

C22H23ClN2O5S — CID 146862817

IUPAC(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
SMILESN[C@H]1CS(=O)(=O)c2ccc(C(=O)C[C@@H]3CCOC3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H23ClN2O5S/c23-17-4-1-14(2-5-17)11-25-19-10-16(20(26)9-15-7-8-30-12-15)3-6-21(19)31(28,29)13-18(24)22(25)27/h1-6,10,15,18H,7-9,11-13,24H2/t15-,18-/m0/s1
InChIKeySLEIPTXCNCQXCC-YJBOKZPZSA-N
MW462.96 g/mol
LogP2.60
Rot. Bonds5

About (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

(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 (PubChem CID 146862817) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146862817
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Name(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
SMILESN[C@H]1CS(=O)(=O)c2ccc(C(=O)C[C@@H]3CCOC3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H23ClN2O5S/c23-17-4-1-14(2-5-17)11-25-19-10-16(20(26)9-15-7-8-30-12-15)3-6-21(19)31(28,29)13-18(24)22(25)27/h1-6,10,15,18H,7-9,11-13,24H2/t15-,18-/m0/s1
InChIKeySLEIPTXCNCQXCC-YJBOKZPZSA-N
XLogP2.60
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 146724938
(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-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]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 157087502
(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2,2-difluorocyclopropyl)acetyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 160726554
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-8-fluoro-5-[(4-methoxyphenyl)methyl]-N-(oxan-4-ylmethyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608838
(3R)-3-amino-7-[5-(2-azaspiro[3.3]heptan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573527
(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]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride
CID 159104305
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 148709114

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@H]1CS(=O)(=O)c2ccc(C(=O)C[C@@H]3CCOC3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (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?
The InChIKey is SLEIPTXCNCQXCC-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c23-17-4-1-14(2-5-17)11-25-19-10-16(20(26)9-15-7-8-30-12-15)3-6-21(19)31(28,29)13-18(24)22(25)27/h1-6,10,15,18H,7-9,11-13,24H2/t15-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.96 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146862817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).