N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C26H33N5O6S2 — CID 91225379

About N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91225379) has the molecular formula C26H33N5O6S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91225379
• Molecular Formula: C26H33N5O6S2
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.19
• IUPAC Name: N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CC(=O)NC1CCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1
• InChI: InChI=1S/C26H33N5O6S2/c1-17(32)28-19-8-11-31(12-9-19)15-21-14-27-26(38-21)29-25(33)24(30-37-20-10-13-36-16-20)18-2-4-22(5-3-18)39(34,35)23-6-7-23/h2-5,14,19-20,23H,6-13,15-16H2,1H3,(H,28,32)(H,27,29,33)/t20-/m1/s1
• InChIKey: GVKOZGUSLRAFCL-HXUWFJFHSA-N
• XLogP: 2.33
• TPSA: 139.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91225379) is N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CC(=O)NC1CCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1.

What is the InChIKey of N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is GVKOZGUSLRAFCL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33N5O6S2/c1-17(32)28-19-8-11-31(12-9-19)15-21-14-27-26(38-21)29-25(33)24(30-37-20-10-13-36-16-20)18-2-4-22(5-3-18)39(34,35)23-6-7-23/h2-5,14,19-20,23H,6-13,15-16H2,1H3,(H,28,32)(H,27,29,33)/t20-/m1/s1.

What are the key properties of N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 575.71 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91225379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).