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

C19H17N5O2S2 — CID 12006097

IUPAC5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccn2)s1)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H17N5O2S2/c25-16-10-13(11-24(16)15-7-2-1-3-8-15)17(26)21-18-22-23-19(28-18)27-12-14-6-4-5-9-20-14/h1-9,13H,10-12H2,(H,21,22,26)
InChIKeyYRENSKJNKPLNPY-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.22
Rot. Bonds6

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

5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 12006097) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID12006097
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccn2)s1)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H17N5O2S2/c25-16-10-13(11-24(16)15-7-2-1-3-8-15)17(26)21-18-22-23-19(28-18)27-12-14-6-4-5-9-20-14/h1-9,13H,10-12H2,(H,21,22,26)
InChIKeyYRENSKJNKPLNPY-UHFFFAOYSA-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

2-phenyl-N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982575
2-pyridin-2-yl-N-[5-[[(1S,2S)-2-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]cyclopropyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 76284405
2-pyridin-2-yl-N-[5-[(1S,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163199
2-pyridin-2-yl-N-[5-[(1R,3R)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163202
2-pyridin-2-yl-N-[5-[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163204
N-[4-(acetylamino)phenyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 3242409
N-[2-(N-ethylanilino)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 5308042
1-(4-fluorophenyl)-5-oxo-N-(5-{[(pyridin-3-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 24892671
2-phenyl-N-[5-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 162658100
2-phenyl-N-[5-[2-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 162661966
2-pyridin-2-yl-N-[5-[[3-[[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]cyclobutyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163193
2-pyridin-2-yl-N-[5-[2-[2-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982573

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 12006097) is 5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(SCc2ccccn2)s1)C1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is YRENSKJNKPLNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c25-16-10-13(11-24(16)15-7-2-1-3-8-15)17(26)21-18-22-23-19(28-18)27-12-14-6-4-5-9-20-14/h1-9,13H,10-12H2,(H,21,22,26).
What are the key properties of 5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
5-oxo-1-phenyl-N-[5-(pyridin-2-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 5-oxo-1-phenyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 12006097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).