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

C26H33N5O2S — CID 41140574

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

2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 41140574) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 41140574
• Molecular Formula: C26H33N5O2S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.24
• IUPAC Name: 2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: Cc1ccccc1C(=O)N[C@H](c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1C)C(C)C
• InChI: InChI=1S/C26H33N5O2S/c1-16(2)19-11-13-20(14-12-19)27-22(32)15-34-26-30-29-24(31(26)6)23(17(3)4)28-25(33)21-10-8-7-9-18(21)5/h7-14,16-17,23H,15H2,1-6H3,(H,27,32)(H,28,33)/t23-/m0/s1
• InChIKey: WBWZNNYAWLECLO-QHCPKHFHSA-N
• XLogP: 5.10
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 41140574) is 2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is Cc1ccccc1C(=O)N[C@H](c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1C)C(C)C.

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

The InChIKey is WBWZNNYAWLECLO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-16(2)19-11-13-20(14-12-19)27-22(32)15-34-26-30-29-24(31(26)6)23(17(3)4)28-25(33)21-10-8-7-9-18(21)5/h7-14,16-17,23H,15H2,1-6H3,(H,27,32)(H,28,33)/t23-/m0/s1.

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

2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 479.65 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 41140574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).