N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide

C24H28N4O3S — CID 40844596

About N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide

N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 40844596) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
• PubChem CID: 40844596
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
• SMILES: COc1ccc([C@H](CNC(=O)c2cccnc2SCc2cc(C)on2)N2CCCC2)cc1
• InChI: InChI=1S/C24H28N4O3S/c1-17-14-19(27-31-17)16-32-24-21(6-5-11-25-24)23(29)26-15-22(28-12-3-4-13-28)18-7-9-20(30-2)10-8-18/h5-11,14,22H,3-4,12-13,15-16H2,1-2H3,(H,26,29)/t22-/m0/s1
• InChIKey: RYXPJBGRBDCDBJ-QFIPXVFZSA-N
• XLogP: 4.25
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

The IUPAC name of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide (CID 40844596) is N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide is COc1ccc([C@H](CNC(=O)c2cccnc2SCc2cc(C)on2)N2CCCC2)cc1.

What is the InChIKey of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

The InChIKey is RYXPJBGRBDCDBJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17-14-19(27-31-17)16-32-24-21(6-5-11-25-24)23(29)26-15-22(28-12-3-4-13-28)18-7-9-20(30-2)10-8-18/h5-11,14,22H,3-4,12-13,15-16H2,1-2H3,(H,26,29)/t22-/m0/s1.

What are the key properties of N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 40844596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).