N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide

C25H30IN5O2S — CID 126168679

About N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide

N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 126168679) has the molecular formula C25H30IN5O2S and a molecular weight of 591.52 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
• PubChem CID: 126168679
• Molecular Formula: C25H30IN5O2S
• Molecular Weight: 591.52 g/mol
• Exact Mass: 591.12
• IUPAC Name: N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)n2C)C(C)C)cc1
• InChI: InChI=1S/C25H30IN5O2S/c1-14(2)21(28-24(33)18-9-7-15(3)8-10-18)23-29-30-25(31(23)6)34-13-20(32)27-22-16(4)11-19(26)12-17(22)5/h7-12,14,21H,13H2,1-6H3,(H,27,32)(H,28,33)/t21-/m0/s1
• InChIKey: DOMGJTJZBRQHFT-NRFANRHFSA-N
• XLogP: 5.20
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (CID 126168679) is N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)n2C)C(C)C)cc1.

What is the InChIKey of N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?

The InChIKey is DOMGJTJZBRQHFT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30IN5O2S/c1-14(2)21(28-24(33)18-9-7-15(3)8-10-18)23-29-30-25(31(23)6)34-13-20(32)27-22-16(4)11-19(26)12-17(22)5/h7-12,14,21H,13H2,1-6H3,(H,27,32)(H,28,33)/t21-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?

N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 591.52 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 126168679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).