(3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide

C15H18N6O2S — CID 97198277

IUPAC(3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)[C@@H]1CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C15H18N6O2S/c22-14-6-12(10-21(14)9-11-2-1-3-16-7-11)15(23)17-4-5-24-13-8-18-20-19-13/h1-3,7-8,12H,4-6,9-10H2,(H,17,23)(H,18,19,20)/t12-/m1/s1
InChIKeyZGGYBTUPRXQVII-GFCCVEGCSA-N
MW346.42 g/mol
LogP0.46
Rot. Bonds7

About (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide

(3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 97198277) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID97198277
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name(3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)[C@@H]1CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C15H18N6O2S/c22-14-6-12(10-21(14)9-11-2-1-3-16-7-11)15(23)17-4-5-24-13-8-18-20-19-13/h1-3,7-8,12H,4-6,9-10H2,(H,17,23)(H,18,19,20)/t12-/m1/s1
InChIKeyZGGYBTUPRXQVII-GFCCVEGCSA-N
XLogP0.46
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 74237202
(3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97280398
(3S)-5-oxo-N-(2-pyrazol-1-ylethyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 28786699
N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72864326
N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72886612
(3R)-N-[2-(N-methylanilino)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97279150
N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72860084
(3R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97207756
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
N-[3-(2-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 74233936
N-(oxan-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72863497
(3S)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97196138

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide (CID 97198277) is (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide is O=C(NCCSc1cn[nH]n1)[C@@H]1CC(=O)N(Cc2cccnc2)C1.
What is the InChIKey of (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is ZGGYBTUPRXQVII-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N6O2S/c22-14-6-12(10-21(14)9-11-2-1-3-16-7-11)15(23)17-4-5-24-13-8-18-20-19-13/h1-3,7-8,12H,4-6,9-10H2,(H,17,23)(H,18,19,20)/t12-/m1/s1.
What are the key properties of (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
(3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 346.42 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97198277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).