N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H28N4O3S — CID 2041666

About N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2041666) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2041666
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)Nc3ccc([C@H](C)CC)cc3)nnc2-c2ccco2)cc1
• InChI: InChI=1S/C26H28N4O3S/c1-4-18(3)19-8-10-20(11-9-19)27-24(31)17-34-26-29-28-25(23-7-6-16-33-23)30(26)21-12-14-22(15-13-21)32-5-2/h6-16,18H,4-5,17H2,1-3H3,(H,27,31)/t18-/m1/s1
• InChIKey: CBVMXRCHKVPSSW-GOSISDBHSA-N
• XLogP: 6.17
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2041666) is N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc([C@H](C)CC)cc3)nnc2-c2ccco2)cc1.

What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is CBVMXRCHKVPSSW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-4-18(3)19-8-10-20(11-9-19)27-24(31)17-34-26-29-28-25(23-7-6-16-33-23)30(26)21-12-14-22(15-13-21)32-5-2/h6-16,18H,4-5,17H2,1-3H3,(H,27,31)/t18-/m1/s1.

What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 476.60 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2041666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).