N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide

C25H30N8O5S2 — CID 91002265

About N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide

N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide (PubChem CID 91002265) has the molecular formula C25H30N8O5S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide.

Molecular Properties

• Compound Name: N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
• PubChem CID: 91002265
• Molecular Formula: C25H30N8O5S2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.18
• IUPAC Name: N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
• SMILES: CC(=O)N1CCN(Cc2cnc(NC(=O)C(=NOCc3ncn[nH]3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)C[C@@H]1C
• InChI: InChI=1S/C25H30N8O5S2/c1-16-12-32(9-10-33(16)17(2)34)13-19-11-26-25(39-19)29-24(35)23(31-38-14-22-27-15-28-30-22)18-3-5-20(6-4-18)40(36,37)21-7-8-21/h3-6,11,15-16,21H,7-10,12-14H2,1-2H3,(H,26,29,35)(H,27,28,30)/t16-/m0/s1
• InChIKey: ZEGHVGBZFQVLOT-INIZCTEOSA-N
• XLogP: 1.81
• TPSA: 162.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

The IUPAC name of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide (CID 91002265) is N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide.

What is the SMILES notation for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

The canonical SMILES for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide is CC(=O)N1CCN(Cc2cnc(NC(=O)C(=NOCc3ncn[nH]3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)C[C@@H]1C.

What is the InChIKey of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

The InChIKey is ZEGHVGBZFQVLOT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30N8O5S2/c1-16-12-32(9-10-33(16)17(2)34)13-19-11-26-25(39-19)29-24(35)23(31-38-14-22-27-15-28-30-22)18-3-5-20(6-4-18)40(36,37)21-7-8-21/h3-6,11,15-16,21H,7-10,12-14H2,1-2H3,(H,26,29,35)(H,27,28,30)/t16-/m0/s1.

What are the key properties of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide?

N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide has a molecular weight of 586.70 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide is sourced from PubChem (CID 91002265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).