(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C19H17N5O2S2 — CID 7162126

IUPAC(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccnc2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H17N5O2S2/c25-16-9-14(11-24(16)15-6-2-1-3-7-15)17(26)21-18-22-23-19(28-18)27-12-13-5-4-8-20-10-13/h1-8,10,14H,9,11-12H2,(H,21,22,26)/t14-/m0/s1
InChIKeySTZRCXFNYQQQDD-AWEZNQCLSA-N
MW411.51 g/mol
LogP3.22
Rot. Bonds6

About (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 7162126) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID7162126
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2cccnc2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H17N5O2S2/c25-16-9-14(11-24(16)15-6-2-1-3-7-15)17(26)21-18-22-23-19(28-18)27-12-13-5-4-8-20-10-13/h1-8,10,14H,9,11-12H2,(H,21,22,26)/t14-/m0/s1
InChIKeySTZRCXFNYQQQDD-AWEZNQCLSA-N
XLogP3.22
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.22
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

(3R)-1-(4-methoxyphenyl)-5-oxo-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 40834154
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610254
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7483326
(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
1-(4-methylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321540
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17308388
(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-(3-ethylphenyl)-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 42947194
(3S)-1-(4-fluorophenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7483866

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 7162126) is (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(SCc2cccnc2)s1)[C@H]1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is STZRCXFNYQQQDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c25-16-9-14(11-24(16)15-6-2-1-3-7-15)17(26)21-18-22-23-19(28-18)27-12-13-5-4-8-20-10-13/h1-8,10,14H,9,11-12H2,(H,21,22,26)/t14-/m0/s1.
What are the key properties of (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 7162126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).