2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide

C20H19N5O4S — CID 42935998

About 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide

2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide (PubChem CID 42935998) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 42935998
• Molecular Formula: C20H19N5O4S
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.12
• IUPAC Name: 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
• SMILES: CC(NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O)c1cc2ccccc2o1
• InChI: InChI=1S/C20H19N5O4S/c1-12(16-9-13-5-2-3-6-14(13)29-16)22-18(27)11-30-20-24-23-19(15-7-4-8-28-15)25(20)10-17(21)26/h2-9,12H,10-11H2,1H3,(H2,21,26)(H,22,27)
• InChIKey: NBUSLUMLQCVZHW-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 129.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide (CID 42935998) is 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide is CC(NC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O)c1cc2ccccc2o1.

What is the InChIKey of 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?

The InChIKey is NBUSLUMLQCVZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-12(16-9-13-5-2-3-6-14(13)29-16)22-18(27)11-30-20-24-23-19(15-7-4-8-28-15)25(20)10-17(21)26/h2-9,12H,10-11H2,1H3,(H2,21,26)(H,22,27).

What are the key properties of 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide?

2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide has a molecular weight of 425.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 42935998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).