4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C28H35N5O2S — CID 126363976

About 4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126363976) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126363976
• Molecular Formula: C28H35N5O2S
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.25
• IUPAC Name: 4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C28H35N5O2S/c1-7-16-33-26(25(19(4)5)30-27(35)21-14-12-20(6)13-15-21)31-32-28(33)36-17-24(34)29-23-11-9-8-10-22(23)18(2)3/h7-15,18-19,25H,1,16-17H2,2-6H3,(H,29,34)(H,30,35)/t25-/m1/s1
• InChIKey: MLWJXRTWNGINGH-RUZDIDTESA-N
• XLogP: 5.75
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126363976) is 4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C.

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

The InChIKey is MLWJXRTWNGINGH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-7-16-33-26(25(19(4)5)30-27(35)21-14-12-20(6)13-15-21)31-32-28(33)36-17-24(34)29-23-11-9-8-10-22(23)18(2)3/h7-15,18-19,25H,1,16-17H2,2-6H3,(H,29,34)(H,30,35)/t25-/m1/s1.

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

4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 505.69 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126363976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).