N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

C23H26IN5O2S — CID 126065501

About N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (PubChem CID 126065501) has the molecular formula C23H26IN5O2S and a molecular weight of 563.47 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• PubChem CID: 126065501
• Molecular Formula: C23H26IN5O2S
• Molecular Weight: 563.47 g/mol
• Exact Mass: 563.09
• IUPAC Name: N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)C(C)C)c1
• InChI: InChI=1S/C23H26IN5O2S/c1-14(2)20(26-22(31)16-7-5-6-15(3)12-16)21-27-28-23(29(21)4)32-13-19(30)25-18-10-8-17(24)9-11-18/h5-12,14,20H,13H2,1-4H3,(H,25,30)(H,26,31)/t20-/m1/s1
• InChIKey: PDGCZVBFLBRVNW-HXUWFJFHSA-N
• XLogP: 4.59
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	4.59
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-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (CID 126065501) is N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

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

The canonical SMILES for N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)C(C)C)c1.

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

The InChIKey is PDGCZVBFLBRVNW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26IN5O2S/c1-14(2)20(26-22(31)16-7-5-6-15(3)12-16)21-27-28-23(29(21)4)32-13-19(30)25-18-10-8-17(24)9-11-18/h5-12,14,20H,13H2,1-4H3,(H,25,30)(H,26,31)/t20-/m1/s1.

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

N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide has a molecular weight of 563.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is sourced from PubChem (CID 126065501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).