N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide

C20H20N6OS2 — CID 51857954

About N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide

N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 51857954) has the molecular formula C20H20N6OS2 and a molecular weight of 424.56 g/mol. Its IUPAC name is N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
• PubChem CID: 51857954
• Molecular Formula: C20H20N6OS2
• Molecular Weight: 424.56 g/mol
• Exact Mass: 424.11
• IUPAC Name: N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
• SMILES: CSCC[C@@H](NC(=O)Cc1csc(-c2cccnc2)n1)c1nnc2ccccn12
• InChI: InChI=1S/C20H20N6OS2/c1-28-10-7-16(19-25-24-17-6-2-3-9-26(17)19)23-18(27)11-15-13-29-20(22-15)14-5-4-8-21-12-14/h2-6,8-9,12-13,16H,7,10-11H2,1H3,(H,23,27)/t16-/m1/s1
• InChIKey: OHUCYEJCKVQVTL-MRXNPFEDSA-N
• XLogP: 3.40
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide (CID 51857954) is N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide.

What is the SMILES notation for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?

The canonical SMILES for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide is CSCC[C@@H](NC(=O)Cc1csc(-c2cccnc2)n1)c1nnc2ccccn12.

What is the InChIKey of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?

The InChIKey is OHUCYEJCKVQVTL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N6OS2/c1-28-10-7-16(19-25-24-17-6-2-3-9-26(17)19)23-18(27)11-15-13-29-20(22-15)14-5-4-8-21-12-14/h2-6,8-9,12-13,16H,7,10-11H2,1H3,(H,23,27)/t16-/m1/s1.

What are the key properties of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?

N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 424.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 51857954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).