(2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide

C28H37N5O6S — CID 45107969

About (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide

(2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 45107969) has the molecular formula C28H37N5O6S and a molecular weight of 571.70 g/mol. Its IUPAC name is (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 45107969
• Molecular Formula: C28H37N5O6S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.25
• IUPAC Name: (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide
• SMILES: COCCCC(=O)c1ccc(/C(=N\O[C@H]2CCOC2)C(=O)Nc2ncc(CN3CCN(C(C)=O)[C@@H](C)C3)s2)cc1
• InChI: InChI=1S/C28H37N5O6S/c1-19-16-32(11-12-33(19)20(2)34)17-24-15-29-28(40-24)30-27(36)26(31-39-23-10-14-38-18-23)22-8-6-21(7-9-22)25(35)5-4-13-37-3/h6-9,15,19,23H,4-5,10-14,16-18H2,1-3H3,(H,29,30,36)/b31-26+/t19-,23-/m0/s1
• InChIKey: CMDRLAGPJSEHGX-DKCNGKSTSA-N
• XLogP: 2.95
• TPSA: 122.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide (CID 45107969) is (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide is COCCCC(=O)c1ccc(/C(=N\O[C@H]2CCOC2)C(=O)Nc2ncc(CN3CCN(C(C)=O)[C@@H](C)C3)s2)cc1.

What is the InChIKey of (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is CMDRLAGPJSEHGX-DKCNGKSTSA-N. The full InChI is InChI=1S/C28H37N5O6S/c1-19-16-32(11-12-33(19)20(2)34)17-24-15-29-28(40-24)30-27(36)26(31-39-23-10-14-38-18-23)22-8-6-21(7-9-22)25(35)5-4-13-37-3/h6-9,15,19,23H,4-5,10-14,16-18H2,1-3H3,(H,29,30,36)/b31-26+/t19-,23-/m0/s1.

What are the key properties of (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide?

(2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 571.70 g/mol, XLogP of 2.95, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-(4-methoxybutanoyl)phenyl]-2-[(3S)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 45107969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).