3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

C21H24N4O2S — CID 124784113

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (PubChem CID 124784113) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
• PubChem CID: 124784113
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
• SMILES: CSCC[C@@H](NC(=O)CCc1ccc2c(c1)CCO2)c1nnc2ccccn12
• InChI: InChI=1S/C21H24N4O2S/c1-28-13-10-17(21-24-23-19-4-2-3-11-25(19)21)22-20(26)8-6-15-5-7-18-16(14-15)9-12-27-18/h2-5,7,11,14,17H,6,8-10,12-13H2,1H3,(H,22,26)/t17-/m1/s1
• InChIKey: YHNDODVWQZSLCE-QGZVFWFLSA-N
• XLogP: 3.21
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide (CID 124784113) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide.

What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is CSCC[C@@H](NC(=O)CCc1ccc2c(c1)CCO2)c1nnc2ccccn12.

What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

The InChIKey is YHNDODVWQZSLCE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-28-13-10-17(21-24-23-19-4-2-3-11-25(19)21)22-20(26)8-6-15-5-7-18-16(14-15)9-12-27-18/h2-5,7,11,14,17H,6,8-10,12-13H2,1H3,(H,22,26)/t17-/m1/s1.

What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide?

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide has a molecular weight of 396.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide is sourced from PubChem (CID 124784113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).