N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide

C27H35N5O7S2 — CID 90727616

About N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide

N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 90727616) has the molecular formula C27H35N5O7S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
• PubChem CID: 90727616
• Molecular Formula: C27H35N5O7S2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.20
• IUPAC Name: N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
• SMILES: CC(=O)N1CCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)s2)C[C@H]1C
• InChI: InChI=1S/C27H35N5O7S2/c1-18-14-31(9-10-32(18)19(2)33)15-22-13-28-27(40-22)29-26(34)25(30-39-21-7-11-37-16-21)20-3-5-23(6-4-20)41(35,36)24-8-12-38-17-24/h3-6,13,18,21,24H,7-12,14-17H2,1-2H3,(H,28,29,34)/t18-,21-,24+/m1/s1
• InChIKey: MGSMIURIPDHEHL-JLGINSKQSA-N
• XLogP: 1.91
• TPSA: 139.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
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-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?

The IUPAC name of N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (CID 90727616) is N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.

What is the SMILES notation for N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?

The canonical SMILES for N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is CC(=O)N1CCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)s2)C[C@H]1C.

What is the InChIKey of N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?

The InChIKey is MGSMIURIPDHEHL-JLGINSKQSA-N. The full InChI is InChI=1S/C27H35N5O7S2/c1-18-14-31(9-10-32(18)19(2)33)15-22-13-28-27(40-22)29-26(34)25(30-39-21-7-11-37-16-21)20-3-5-23(6-4-20)41(35,36)24-8-12-38-17-24/h3-6,13,18,21,24H,7-12,14-17H2,1-2H3,(H,28,29,34)/t18-,21-,24+/m1/s1.

What are the key properties of N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?

N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 605.74 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 90727616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).