N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24N6O3S — CID 645299

IUPACN-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H24N6O3S/c1-31-18-6-4-17(5-7-18)24-19(29)15-32-22-25-21(16-8-10-23-11-9-16)26-28(22)14-20(30)27-12-2-3-13-27/h4-11H,2-3,12-15H2,1H3,(H,24,29)
InChIKeyOICUPBLOEXAGBY-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.70
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 645299) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID645299
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC NameN-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H24N6O3S/c1-31-18-6-4-17(5-7-18)24-19(29)15-32-22-25-21(16-8-10-23-11-9-16)26-28(22)14-20(30)27-12-2-3-13-27/h4-11H,2-3,12-15H2,1H3,(H,24,29)
InChIKeyOICUPBLOEXAGBY-UHFFFAOYSA-N
XLogP2.70
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 645299) is N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)N2CCCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OICUPBLOEXAGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-31-18-6-4-17(5-7-18)24-19(29)15-32-22-25-21(16-8-10-23-11-9-16)26-28(22)14-20(30)27-12-2-3-13-27/h4-11H,2-3,12-15H2,1H3,(H,24,29).
What are the key properties of N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).