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

C24H29N5O4S — CID 124551651

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

N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (PubChem CID 124551651) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
• PubChem CID: 124551651
• Molecular Formula: C24H29N5O4S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.19
• IUPAC Name: N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
• SMILES: CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccc(OC)cc2)n1C
• InChI: InChI=1S/C24H29N5O4S/c1-5-16-8-6-7-15(2)21(16)26-20(31)14-34-24-28-27-22(29(24)3)19(13-30)25-23(32)17-9-11-18(33-4)12-10-17/h6-12,19,30H,5,13-14H2,1-4H3,(H,25,32)(H,26,31)/t19-/m1/s1
• InChIKey: IYSSHKACNIAZFE-LJQANCHMSA-N
• XLogP: 2.89
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (CID 124551651) is N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccc(OC)cc2)n1C.

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

The InChIKey is IYSSHKACNIAZFE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-5-16-8-6-7-15(2)21(16)26-20(31)14-34-24-28-27-22(29(24)3)19(13-30)25-23(32)17-9-11-18(33-4)12-10-17/h6-12,19,30H,5,13-14H2,1-4H3,(H,25,32)(H,26,31)/t19-/m1/s1.

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

N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide has a molecular weight of 483.59 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is sourced from PubChem (CID 124551651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).