2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide

C27H33N5O3S — CID 124551064

About 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide

2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 124551064) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 124551064
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1
• InChI: InChI=1S/C27H33N5O3S/c1-7-12-32-26(20(5)28-23(33)15-21-8-10-22(35-6)11-9-21)30-31-27(32)36-16-24(34)29-25-18(3)13-17(2)14-19(25)4/h7-11,13-14,20H,1,12,15-16H2,2-6H3,(H,28,33)(H,29,34)/t20-/m0/s1
• InChIKey: LAFUCWBMSVJJRK-FQEVSTJZSA-N
• XLogP: 4.55
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
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 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 124551064) is 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide is C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The InChIKey is LAFUCWBMSVJJRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-7-12-32-26(20(5)28-23(33)15-21-8-10-22(35-6)11-9-21)30-31-27(32)36-16-24(34)29-25-18(3)13-17(2)14-19(25)4/h7-11,13-14,20H,1,12,15-16H2,2-6H3,(H,28,33)(H,29,34)/t20-/m0/s1.

What are the key properties of 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide?

2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 507.66 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[(1S)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 124551064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).