N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H31N5O2S — CID 42989862

About N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42989862) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 42989862
• Molecular Formula: C25H31N5O2S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.22
• IUPAC Name: N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(N(CC)C(C)C)cc2)nnc1-c1ccccc1OC
• InChI: InChI=1S/C25H31N5O2S/c1-6-16-30-24(21-10-8-9-11-22(21)32-5)27-28-25(30)33-17-23(31)26-19-12-14-20(15-13-19)29(7-2)18(3)4/h6,8-15,18H,1,7,16-17H2,2-5H3,(H,26,31)
• InChIKey: JRTFAWSISCJQRB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42989862) is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(N(CC)C(C)C)cc2)nnc1-c1ccccc1OC.

What is the InChIKey of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is JRTFAWSISCJQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-6-16-30-24(21-10-8-9-11-22(21)32-5)27-28-25(30)33-17-23(31)26-19-12-14-20(15-13-19)29(7-2)18(3)4/h6,8-15,18H,1,7,16-17H2,2-5H3,(H,26,31).

What are the key properties of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.62 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42989862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).