2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide

C19H21N5O3S — CID 1457235

About 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide

2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide (PubChem CID 1457235) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
• PubChem CID: 1457235
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C[C@@H]2CCCO2)n1
• InChI: InChI=1S/C19H21N5O3S/c1-13-5-2-8-16(20-13)21-17(25)12-28-19-23-22-18(15-7-4-10-27-15)24(19)11-14-6-3-9-26-14/h2,4-5,7-8,10,14H,3,6,9,11-12H2,1H3,(H,20,21,25)/t14-/m0/s1
• InChIKey: XLKAYTJBHYARSK-AWEZNQCLSA-N
• XLogP: 3.15
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?

The IUPAC name of 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide (CID 1457235) is 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide.

What is the SMILES notation for 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?

The canonical SMILES for 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C[C@@H]2CCCO2)n1.

What is the InChIKey of 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?

The InChIKey is XLKAYTJBHYARSK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13-5-2-8-16(20-13)21-17(25)12-28-19-23-22-18(15-7-4-10-27-15)24(19)11-14-6-3-9-26-14/h2,4-5,7-8,10,14H,3,6,9,11-12H2,1H3,(H,20,21,25)/t14-/m0/s1.

What are the key properties of 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide?

2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide has a molecular weight of 399.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 1457235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).