4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C26H31N5O2S — CID 126360268

About 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126360268) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126360268
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C26H31N5O2S/c1-6-15-31-24(23(17(2)3)28-25(33)20-11-7-18(4)8-12-20)29-30-26(31)34-16-22(32)27-21-13-9-19(5)10-14-21/h6-14,17,23H,1,15-16H2,2-5H3,(H,27,32)(H,28,33)/t23-/m0/s1
• InChIKey: AEINVTQHLXCWMC-QHCPKHFHSA-N
• XLogP: 4.94
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	4.94
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-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126360268) is 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C.

What is the InChIKey of 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is AEINVTQHLXCWMC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-6-15-31-24(23(17(2)3)28-25(33)20-11-7-18(4)8-12-20)29-30-26(31)34-16-22(32)27-21-13-9-19(5)10-14-21/h6-14,17,23H,1,15-16H2,2-5H3,(H,27,32)(H,28,33)/t23-/m0/s1.

What are the key properties of 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 477.63 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126360268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).