N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide

C21H23FN6O3S — CID 24669255

About N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide (PubChem CID 24669255) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
• PubChem CID: 24669255
• Molecular Formula: C21H23FN6O3S
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.15
• IUPAC Name: N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(C(=O)CSc2nncn2Cc2ccco2)CC1)Nc1ccc(F)cc1
• InChI: InChI=1S/C21H23FN6O3S/c22-16-3-5-17(6-4-16)24-19(29)13-26-7-9-27(10-8-26)20(30)14-32-21-25-23-15-28(21)12-18-2-1-11-31-18/h1-6,11,15H,7-10,12-14H2,(H,24,29)
• InChIKey: CXVHZRRCCCRZSA-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 96.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide (CID 24669255) is N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)CSc2nncn2Cc2ccco2)CC1)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?

The InChIKey is CXVHZRRCCCRZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c22-16-3-5-17(6-4-16)24-19(29)13-26-7-9-27(10-8-26)20(30)14-32-21-25-23-15-28(21)12-18-2-1-11-31-18/h1-6,11,15H,7-10,12-14H2,(H,24,29).

What are the key properties of N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide?

N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide has a molecular weight of 458.52 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 24669255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).