N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide

C20H29N5O2S — CID 112829820

IUPACN-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
SMILESCCC(CC)N1CC(C(=O)NC(CCSC)c2nnc3ccccn23)CC1=O
InChIInChI=1S/C20H29N5O2S/c1-4-15(5-2)25-13-14(12-18(25)26)20(27)21-16(9-11-28-3)19-23-22-17-8-6-7-10-24(17)19/h6-8,10,14-16H,4-5,9,11-13H2,1-3H3,(H,21,27)
InChIKeyCDOQBYKPVXSCRX-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.68
Rot. Bonds9

About N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide (PubChem CID 112829820) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
PubChem CID112829820
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
SMILESCCC(CC)N1CC(C(=O)NC(CCSC)c2nnc3ccccn23)CC1=O
InChIInChI=1S/C20H29N5O2S/c1-4-15(5-2)25-13-14(12-18(25)26)20(27)21-16(9-11-28-3)19-23-22-17-8-6-7-10-24(17)19/h6-8,10,14-16H,4-5,9,11-13H2,1-3H3,(H,21,27)
InChIKeyCDOQBYKPVXSCRX-UHFFFAOYSA-N
XLogP2.68
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide (CID 112829820) is N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide is CCC(CC)N1CC(C(=O)NC(CCSC)c2nnc3ccccn23)CC1=O.
What is the InChIKey of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide?
The InChIKey is CDOQBYKPVXSCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-4-15(5-2)25-13-14(12-18(25)26)20(27)21-16(9-11-28-3)19-23-22-17-8-6-7-10-24(17)19/h6-8,10,14-16H,4-5,9,11-13H2,1-3H3,(H,21,27).
What are the key properties of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide?
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 112829820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).