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

C23H26IN5O3S — CID 1248462

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

N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 1248462) has the molecular formula C23H26IN5O3S and a molecular weight of 579.46 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 1248462
• Molecular Formula: C23H26IN5O3S
• Molecular Weight: 579.46 g/mol
• Exact Mass: 579.08
• IUPAC Name: N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CC(C)c1cc(I)ccc1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccccc2)n1C
• InChI: InChI=1S/C23H26IN5O3S/c1-14(2)17-11-16(24)9-10-18(17)25-20(31)13-33-23-28-27-21(29(23)3)19(12-30)26-22(32)15-7-5-4-6-8-15/h4-11,14,19,30H,12-13H2,1-3H3,(H,25,31)(H,26,32)/t19-/m1/s1
• InChIKey: SNCLQMAPOHGSSF-LJQANCHMSA-N
• XLogP: 3.74
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.46
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 1248462) is N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

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

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

The InChIKey is SNCLQMAPOHGSSF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26IN5O3S/c1-14(2)17-11-16(24)9-10-18(17)25-20(31)13-33-23-28-27-21(29(23)3)19(12-30)26-22(32)15-7-5-4-6-8-15/h4-11,14,19,30H,12-13H2,1-3H3,(H,25,31)(H,26,32)/t19-/m1/s1.

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

N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 579.46 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-hydroxy-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 1248462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).