2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

C21H20N6O4S — CID 27766294

About 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (PubChem CID 27766294) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
• PubChem CID: 27766294
• Molecular Formula: C21H20N6O4S
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.13
• IUPAC Name: 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
• SMILES: O=C(CSc1nnc(-c2cccnc2)n1C1CC1)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N6O4S/c28-18(24-20(29)23-14-3-6-16-17(10-14)31-9-8-30-16)12-32-21-26-25-19(27(21)15-4-5-15)13-2-1-7-22-11-13/h1-3,6-7,10-11,15H,4-5,8-9,12H2,(H2,23,24,28,29)
• InChIKey: MQAYOKKKMSJSLY-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?

The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (CID 27766294) is 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.

What is the SMILES notation for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?

The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide is O=C(CSc1nnc(-c2cccnc2)n1C1CC1)NC(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?

The InChIKey is MQAYOKKKMSJSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c28-18(24-20(29)23-14-3-6-16-17(10-14)31-9-8-30-16)12-32-21-26-25-19(27(21)15-4-5-15)13-2-1-7-22-11-13/h1-3,6-7,10-11,15H,4-5,8-9,12H2,(H2,23,24,28,29).

What are the key properties of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide has a molecular weight of 452.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide is sourced from PubChem (CID 27766294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).