2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide

C22H22N4O3S — CID 31929046

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H22N4O3S/c1-14-19(15(2)29-25-14)13-30-22-18(5-3-11-23-22)21(28)24-16-7-9-17(10-8-16)26-12-4-6-20(26)27/h3,5,7-11H,4,6,12-13H2,1-2H3,(H,24,28)
InChIKeyNGKVONKBAVXUQL-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.36
Rot. Bonds6

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide (PubChem CID 31929046) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
PubChem CID31929046
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H22N4O3S/c1-14-19(15(2)29-25-14)13-30-22-18(5-3-11-23-22)21(28)24-16-7-9-17(10-8-16)26-12-4-6-20(26)27/h3,5,7-11H,4,6,12-13H2,1-2H3,(H,24,28)
InChIKeyNGKVONKBAVXUQL-UHFFFAOYSA-N
XLogP4.36
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide (CID 31929046) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide is Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is NGKVONKBAVXUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-19(15(2)29-25-14)13-30-22-18(5-3-11-23-22)21(28)24-16-7-9-17(10-8-16)26-12-4-6-20(26)27/h3,5,7-11H,4,6,12-13H2,1-2H3,(H,24,28).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 31929046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).