(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

C22H26Cl2N2O3S — CID 159516131

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCC(C)COCC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2.Cl
InChIInChI=1S/C22H25ClN2O3S.ClH/c1-14(2)11-28-12-20(26)16-5-8-21-19(9-16)25(22(27)18(24)13-29-21)10-15-3-6-17(23)7-4-15;/h3-9,14,18H,10-13,24H2,1-2H3;1H/t18-;/m0./s1
InChIKeyWAKZOPKSWHDWTN-FERBBOLQSA-N
MW469.43 g/mol
LogP4.58
Rot. Bonds7

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (PubChem CID 159516131) has the molecular formula C22H26Cl2N2O3S and a molecular weight of 469.43 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
PubChem CID159516131
Molecular FormulaC22H26Cl2N2O3S
Molecular Weight469.43 g/mol
Exact Mass468.10
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCC(C)COCC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2.Cl
InChIInChI=1S/C22H25ClN2O3S.ClH/c1-14(2)11-28-12-20(26)16-5-8-21-19(9-16)25(22(27)18(24)13-29-21)10-15-3-6-17(23)7-4-15;/h3-9,14,18H,10-13,24H2,1-2H3;1H/t18-;/m0./s1
InChIKeyWAKZOPKSWHDWTN-FERBBOLQSA-N
XLogP4.58
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (CID 159516131) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is CC(C)COCC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2.Cl.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is WAKZOPKSWHDWTN-FERBBOLQSA-N. The full InChI is InChI=1S/C22H25ClN2O3S.ClH/c1-14(2)11-28-12-20(26)16-5-8-21-19(9-16)25(22(27)18(24)13-29-21)10-15-3-6-17(23)7-4-15;/h3-9,14,18H,10-13,24H2,1-2H3;1H/t18-;/m0./s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 469.43 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 159516131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).