(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate

C16H20ClN3O2S — CID 159837184

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate
SMILESCc1csc(NC(=O)[C@H]2CCN(Cc3ccccc3Cl)C2)n1.O
InChIInChI=1S/C16H18ClN3OS.H2O/c1-11-10-22-16(18-11)19-15(21)13-6-7-20(9-13)8-12-4-2-3-5-14(12)17;/h2-5,10,13H,6-9H2,1H3,(H,18,19,21);1H2/t13-;/m0./s1
InChIKeyIVIVGYPTGHZGDE-ZOWNYOTGSA-N
MW353.88 g/mol
LogP2.74
Rot. Bonds4

About (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate

(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate (PubChem CID 159837184) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate
PubChem CID159837184
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate
SMILESCc1csc(NC(=O)[C@H]2CCN(Cc3ccccc3Cl)C2)n1.O
InChIInChI=1S/C16H18ClN3OS.H2O/c1-11-10-22-16(18-11)19-15(21)13-6-7-20(9-13)8-12-4-2-3-5-14(12)17;/h2-5,10,13H,6-9H2,1H3,(H,18,19,21);1H2/t13-;/m0./s1
InChIKeyIVIVGYPTGHZGDE-ZOWNYOTGSA-N
XLogP2.74
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952408
1-[(2-chlorophenyl)methyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 166602716
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857016
1-[(2-chlorophenyl)methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925064
1-[(2-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 43920320
1-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 43919687
1-[(2-chlorophenyl)methyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 45009186
(3R)-1-[(2-chlorophenyl)methyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 93490606
(3S)-1-benzyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 26362758
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
N-(5-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43921598
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43918490

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate (CID 159837184) is (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate is Cc1csc(NC(=O)[C@H]2CCN(Cc3ccccc3Cl)C2)n1.O.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate?
The InChIKey is IVIVGYPTGHZGDE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H18ClN3OS.H2O/c1-11-10-22-16(18-11)19-15(21)13-6-7-20(9-13)8-12-4-2-3-5-14(12)17;/h2-5,10,13H,6-9H2,1H3,(H,18,19,21);1H2/t13-;/m0./s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate?
(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate has a molecular weight of 353.88 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate is sourced from PubChem (CID 159837184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).