N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C20H23N3O2S — CID 74237202

IUPACN-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C20H23N3O2S/c24-19-11-18(14-23(19)13-17-7-4-8-21-12-17)20(25)22-9-10-26-15-16-5-2-1-3-6-16/h1-8,12,18H,9-11,13-15H2,(H,22,25)
InChIKeyMJVUOTSRWSWOEW-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.48
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 74237202) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID74237202
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1)C1CC(=O)N(Cc2cccnc2)C1
InChIInChI=1S/C20H23N3O2S/c24-19-11-18(14-23(19)13-17-7-4-8-21-12-17)20(25)22-9-10-26-15-16-5-2-1-3-6-16/h1-8,12,18H,9-11,13-15H2,(H,22,25)
InChIKeyMJVUOTSRWSWOEW-UHFFFAOYSA-N
XLogP2.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(2-cyclohexylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97280398
(3R)-5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrrolidine-3-carboxamide
CID 97198277
(3R)-N-[2-(N-methylanilino)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97279150
(3S)-5-oxo-N-(2-pyrazol-1-ylethyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 28786699
1-benzyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4803608
N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72864326
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
N-[3-(2-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 74233936
N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72886612
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
N-(oxan-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72863497

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 74237202) is N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCCSCc1ccccc1)C1CC(=O)N(Cc2cccnc2)C1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is MJVUOTSRWSWOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c24-19-11-18(14-23(19)13-17-7-4-8-21-12-17)20(25)22-9-10-26-15-16-5-2-1-3-6-16/h1-8,12,18H,9-11,13-15H2,(H,22,25).
What are the key properties of N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?
N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 74237202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).