(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C15H13N5O2S2 — CID 7483326

IUPAC(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESN#CCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1
InChIInChI=1S/C15H13N5O2S2/c16-6-7-23-15-19-18-14(24-15)17-13(22)10-8-12(21)20(9-10)11-4-2-1-3-5-11/h1-5,10H,7-9H2,(H,17,18,22)/t10-/m0/s1
InChIKeyAGXRJHDKNXLARP-JTQLQIEISA-N
MW359.44 g/mol
LogP2.15
Rot. Bonds5

About (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 7483326) has the molecular formula C15H13N5O2S2 and a molecular weight of 359.44 g/mol. Its IUPAC name is (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID7483326
Molecular FormulaC15H13N5O2S2
Molecular Weight359.44 g/mol
Exact Mass359.05
IUPAC Name(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESN#CCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1
InChIInChI=1S/C15H13N5O2S2/c16-6-7-23-15-19-18-14(24-15)17-13(22)10-8-12(21)20(9-10)11-4-2-1-3-5-11/h1-5,10H,7-9H2,(H,17,18,22)/t10-/m0/s1
InChIKeyAGXRJHDKNXLARP-JTQLQIEISA-N
XLogP2.15
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483887
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610254
(3S)-1-(4-methylphenyl)-5-oxo-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483526
(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40975928
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17308367
(3S)-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 41105895
(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7162126
(3S)-1-(4-fluorophenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7483866
1-(4-methylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321540
(3R)-5-oxo-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-phenylpyrrolidine-3-carboxamide
CID 40865569
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17308388

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 7483326) is (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is N#CCSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1.
What is the InChIKey of (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is AGXRJHDKNXLARP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13N5O2S2/c16-6-7-23-15-19-18-14(24-15)17-13(22)10-8-12(21)20(9-10)11-4-2-1-3-5-11/h1-5,10H,7-9H2,(H,17,18,22)/t10-/m0/s1.
What are the key properties of (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 359.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 7483326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).