N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C26H33N5O2S — CID 126360726

About N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126360726) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126360726
• Molecular Formula: C26H33N5O2S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.24
• IUPAC Name: N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1CC
• InChI: InChI=1S/C26H33N5O2S/c1-6-19-15-11-12-18(5)23(19)27-21(32)16-34-26-30-29-24(31(26)7-2)22(17(3)4)28-25(33)20-13-9-8-10-14-20/h8-15,17,22H,6-7,16H2,1-5H3,(H,27,32)(H,28,33)/t22-/m0/s1
• InChIKey: CJXUJKBLOZLYNM-QFIPXVFZSA-N
• XLogP: 5.03
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126360726) is N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1CC.

What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is CJXUJKBLOZLYNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-6-19-15-11-12-18(5)23(19)27-21(32)16-34-26-30-29-24(31(26)7-2)22(17(3)4)28-25(33)20-13-9-8-10-14-20/h8-15,17,22H,6-7,16H2,1-5H3,(H,27,32)(H,28,33)/t22-/m0/s1.

What are the key properties of N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 479.65 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126360726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).