N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C23H30N6O6S2 — CID 91160463

About N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91160463) has the molecular formula C23H30N6O6S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91160463
• Molecular Formula: C23H30N6O6S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CC(=O)N1CCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(C)(=O)=O)nc3)s2)C[C@@H]1C
• InChI: InChI=1S/C23H30N6O6S2/c1-15-12-28(7-8-29(15)16(2)30)13-19-11-25-23(36-19)26-22(31)21(27-35-18-6-9-34-14-18)17-4-5-20(24-10-17)37(3,32)33/h4-5,10-11,15,18H,6-9,12-14H2,1-3H3,(H,25,26,31)/t15-,18+/m0/s1
• InChIKey: JOEIVHTVKSRFQW-MAUKXSAKSA-N
• XLogP: 1.14
• TPSA: 143.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	1.14
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-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91160463) is N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CC(=O)N1CCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(C)(=O)=O)nc3)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-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is JOEIVHTVKSRFQW-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H30N6O6S2/c1-15-12-28(7-8-29(15)16(2)30)13-19-11-25-23(36-19)26-22(31)21(27-35-18-6-9-34-14-18)17-4-5-20(24-10-17)37(3,32)33/h4-5,10-11,15,18H,6-9,12-14H2,1-3H3,(H,25,26,31)/t15-,18+/m0/s1.

What are the key properties of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 550.66 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 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-(6-methylsulfonyl-3-pyridinyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91160463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).