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

C18H17N5O3S — CID 662614

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 662614) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 662614
• Molecular Formula: C18H17N5O3S
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.11
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1
• InChI: InChI=1S/C18H17N5O3S/c1-23-17(13-4-2-3-7-19-13)21-22-18(23)27-11-16(24)20-12-5-6-14-15(10-12)26-9-8-25-14/h2-7,10H,8-9,11H2,1H3,(H,20,24)
• InChIKey: NNVDYPYKBCBNOQ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 662614) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1.

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

The InChIKey is NNVDYPYKBCBNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-23-17(13-4-2-3-7-19-13)21-22-18(23)27-11-16(24)20-12-5-6-14-15(10-12)26-9-8-25-14/h2-7,10H,8-9,11H2,1H3,(H,20,24).

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 383.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 662614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).