N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C26H31N5O4S — CID 4588390

About N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 4588390) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
• PubChem CID: 4588390
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1C(CO)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C26H31N5O4S/c1-5-14-31-24(22(15-32)28-25(34)18-10-12-19(35-4)13-11-18)29-30-26(31)36-16-23(33)27-21-9-7-6-8-20(21)17(2)3/h5-13,17,22,32H,1,14-16H2,2-4H3,(H,27,33)(H,28,34)
• InChIKey: WEEVTKXPQZKFNU-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The IUPAC name of N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 4588390) is N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

What is the SMILES notation for N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The canonical SMILES for N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1C(CO)NC(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The InChIKey is WEEVTKXPQZKFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-5-14-31-24(22(15-32)28-25(34)18-10-12-19(35-4)13-11-18)29-30-26(31)36-16-23(33)27-21-9-7-6-8-20(21)17(2)3/h5-13,17,22,32H,1,14-16H2,2-4H3,(H,27,33)(H,28,34).

What are the key properties of N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 509.63 g/mol, XLogP of 3.79, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 4588390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).