(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

C24H21ClFN3O2S — CID 134608788

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CSc2ccc(C(=O)NCc3ccc(F)cc3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H21ClFN3O2S/c25-18-6-1-16(2-7-18)13-29-21-11-17(5-10-22(21)32-14-20(27)24(29)31)23(30)28-12-15-3-8-19(26)9-4-15/h1-11,20H,12-14,27H2,(H,28,30)/t20-/m0/s1
InChIKeyZZNMQERDZJBKDK-FQEVSTJZSA-N
MW469.97 g/mol
LogP4.38
Rot. Bonds5

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 134608788) has the molecular formula C24H21ClFN3O2S and a molecular weight of 469.97 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
PubChem CID134608788
Molecular FormulaC24H21ClFN3O2S
Molecular Weight469.97 g/mol
Exact Mass469.10
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CSc2ccc(C(=O)NCc3ccc(F)cc3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H21ClFN3O2S/c25-18-6-1-16(2-7-18)13-29-21-11-17(5-10-22(21)32-14-20(27)24(29)31)23(30)28-12-15-3-8-19(26)9-4-15/h1-11,20H,12-14,27H2,(H,28,30)/t20-/m0/s1
InChIKeyZZNMQERDZJBKDK-FQEVSTJZSA-N
XLogP4.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608884
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 157113127
(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134608943
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 159516131
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide
CID 134608947
(3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 157334972
(3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134608938
N-[(4-fluorophenyl)methyl]-3-oxo-4-prop-2-enyl-1,4-benzothiazine-6-carboxamide
CID 5235416
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N,1-bis[(4-fluorophenyl)methyl]-2-oxo-3H-indole-5-carboxamide
CID 71840635

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 134608788) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is N[C@H]1CSc2ccc(C(=O)NCc3ccc(F)cc3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The InChIKey is ZZNMQERDZJBKDK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21ClFN3O2S/c25-18-6-1-16(2-7-18)13-29-21-11-17(5-10-22(21)32-14-20(27)24(29)31)23(30)28-12-15-3-8-19(26)9-4-15/h1-11,20H,12-14,27H2,(H,28,30)/t20-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 469.97 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134608788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).