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

C18H27N5O2S — CID 99780822

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

N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[(3R)-piperidin-3-yl]methoxy]acetamide (PubChem CID 99780822) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[(3R)-piperidin-3-yl]methoxy]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[(3R)-piperidin-3-yl]methoxy]acetamide
• PubChem CID: 99780822
• Molecular Formula: C18H27N5O2S
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.19
• IUPAC Name: N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[(3R)-piperidin-3-yl]methoxy]acetamide
• SMILES: CSCC[C@H](NC(=O)COC[C@@H]1CCCNC1)c1nnc2ccccn12
• InChI: InChI=1S/C18H27N5O2S/c1-26-10-7-15(18-22-21-16-6-2-3-9-23(16)18)20-17(24)13-25-12-14-5-4-8-19-11-14/h2-3,6,9,14-15,19H,4-5,7-8,10-13H2,1H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: PDWHGZWSSWLHJQ-CABCVRRESA-N
• XLogP: 1.66
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[(3R)-piperidin-3-yl]methoxy]acetamide (CID 99780822) is N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[(3R)-piperidin-3-yl]methoxy]acetamide.

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

The canonical SMILES for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[(3R)-piperidin-3-yl]methoxy]acetamide is CSCC[C@H](NC(=O)COC[C@@H]1CCCNC1)c1nnc2ccccn12.

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

The InChIKey is PDWHGZWSSWLHJQ-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-26-10-7-15(18-22-21-16-6-2-3-9-23(16)18)20-17(24)13-25-12-14-5-4-8-19-11-14/h2-3,6,9,14-15,19H,4-5,7-8,10-13H2,1H3,(H,20,24)/t14-,15+/m1/s1.

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

N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[(3R)-piperidin-3-yl]methoxy]acetamide has a molecular weight of 377.51 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-[[(3R)-piperidin-3-yl]methoxy]acetamide is sourced from PubChem (CID 99780822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).