N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C25H30IN5O2S — CID 1314652

About N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 1314652) has the molecular formula C25H30IN5O2S and a molecular weight of 591.52 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 1314652
• Molecular Formula: C25H30IN5O2S
• Molecular Weight: 591.52 g/mol
• Exact Mass: 591.12
• IUPAC Name: N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CC(C)c1cc(I)ccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C
• InChI: InChI=1S/C25H30IN5O2S/c1-15(2)19-13-18(26)11-12-20(19)27-21(32)14-34-25-30-29-23(31(25)5)22(16(3)4)28-24(33)17-9-7-6-8-10-17/h6-13,15-16,22H,14H2,1-5H3,(H,27,32)(H,28,33)/t22-/m1/s1
• InChIKey: KZSWKWWCYYMQAB-JOCHJYFZSA-N
• XLogP: 5.40
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	5.40
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-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 1314652) is N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CC(C)c1cc(I)ccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C.

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

The InChIKey is KZSWKWWCYYMQAB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30IN5O2S/c1-15(2)19-13-18(26)11-12-20(19)27-21(32)14-34-25-30-29-23(31(25)5)22(16(3)4)28-24(33)17-9-7-6-8-10-17/h6-13,15-16,22H,14H2,1-5H3,(H,27,32)(H,28,33)/t22-/m1/s1.

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

N-[(1R)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 591.52 g/mol, XLogP of 5.40, 9 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-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 1314652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).