(4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide

C19H24ClN3O3S — CID 52846292

IUPAC(4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CSCN1C(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H24ClN3O3S/c1-19(2,3)21-17(25)15-10-27-11-23(15)18(26)12-7-16(24)22(9-12)14-6-4-5-13(20)8-14/h4-6,8,12,15H,7,9-11H2,1-3H3,(H,21,25)/t12-,15+/m0/s1
InChIKeyWCSVZQPSDNSIKF-SWLSCSKDSA-N
MW409.94 g/mol
LogP2.51
Rot. Bonds3

About (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 52846292) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide
PubChem CID52846292
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name(4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CSCN1C(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H24ClN3O3S/c1-19(2,3)21-17(25)15-10-27-11-23(15)18(26)12-7-16(24)22(9-12)14-6-4-5-13(20)8-14/h4-6,8,12,15H,7,9-11H2,1-3H3,(H,21,25)/t12-,15+/m0/s1
InChIKeyWCSVZQPSDNSIKF-SWLSCSKDSA-N
XLogP2.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46705199
(3R)-N-tert-butyl-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438206
(3S)-N-(4-acetamidophenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090585
(4S)-1-(3-chlorophenyl)-4-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95352964
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
CID 134035368
(4S)-1-(3-chlorophenyl)-4-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidin-2-one
CID 37445764
1-(3-chlorophenyl)-4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrrolidin-2-one
CID 47023982
N',1-bis(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 43059071
1-(3-chlorophenyl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 17322003
(3S)-N-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40977091
N-tert-butyl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497633
(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057061

Frequently Asked Questions

What is the IUPAC name of (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide (CID 52846292) is (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide is CC(C)(C)NC(=O)[C@H]1CSCN1C(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is WCSVZQPSDNSIKF-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-19(2,3)21-17(25)15-10-27-11-23(15)18(26)12-7-16(24)22(9-12)14-6-4-5-13(20)8-14/h4-6,8,12,15H,7,9-11H2,1-3H3,(H,21,25)/t12-,15+/m0/s1.
What are the key properties of (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 409.94 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-tert-butyl-3-[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 52846292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).