N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C17H21N5O2S — CID 72910387

IUPACN-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCSc1ncc(CNC(=O)C2CC(=O)N(Cc3ccccn3)C2)n1C
InChIInChI=1S/C17H21N5O2S/c1-21-14(9-20-17(21)25-2)8-19-16(24)12-7-15(23)22(10-12)11-13-5-3-4-6-18-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,24)
InChIKeyAPHOBSBDEIIUJO-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.20
Rot. Bonds6

About N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 72910387) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID72910387
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCSc1ncc(CNC(=O)C2CC(=O)N(Cc3ccccn3)C2)n1C
InChIInChI=1S/C17H21N5O2S/c1-21-14(9-20-17(21)25-2)8-19-16(24)12-7-15(23)22(10-12)11-13-5-3-4-6-18-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,24)
InChIKeyAPHOBSBDEIIUJO-UHFFFAOYSA-N
XLogP1.20
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136589
(3S)-N-(furan-2-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 94021658
(3R)-N-[(4,6-dimethyl-3-pyridinyl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97278033
(3S)-N-[3-(4-methylpyrazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97279039
(3S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97202222
N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 72914762
(3R)-5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125432
(3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 94150434
(3S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97141011
(3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97279115
(3R)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97279114
(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7337056

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 72910387) is N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is CSc1ncc(CNC(=O)C2CC(=O)N(Cc3ccccn3)C2)n1C.
What is the InChIKey of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is APHOBSBDEIIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-21-14(9-20-17(21)25-2)8-19-16(24)12-7-15(23)22(10-12)11-13-5-3-4-6-18-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,24).
What are the key properties of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 359.46 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 72910387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).