(2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide

C24H31N5O6S3 — CID 172939179

About (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide

(2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 172939179) has the molecular formula C24H31N5O6S3 and a molecular weight of 581.74 g/mol. Its IUPAC name is (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 172939179
• Molecular Formula: C24H31N5O6S3
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.14
• IUPAC Name: (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: NS(=O)(=O)C1CCN(Cc2cnc(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(S(=O)C4CC4)cc3)s2)CC1
• InChI: InChI=1S/C24H31N5O6S3/c25-38(32,33)21-7-10-29(11-8-21)14-18-13-26-24(36-18)27-23(30)22(28-35-17-9-12-34-15-17)16-1-3-19(4-2-16)37(31)20-5-6-20/h1-4,13,17,20-21H,5-12,14-15H2,(H2,25,32,33)(H,26,27,30)/b28-22+/t17-,37?/m1/s1
• InChIKey: MJKIPSAMBUEDLP-MYKOGXHXSA-N
• XLogP: 1.81
• TPSA: 153.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	1.81
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 (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide (CID 172939179) is (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide is NS(=O)(=O)C1CCN(Cc2cnc(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(S(=O)C4CC4)cc3)s2)CC1.

What is the InChIKey of (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is MJKIPSAMBUEDLP-MYKOGXHXSA-N. The full InChI is InChI=1S/C24H31N5O6S3/c25-38(32,33)21-7-10-29(11-8-21)14-18-13-26-24(36-18)27-23(30)22(28-35-17-9-12-34-15-17)16-1-3-19(4-2-16)37(31)20-5-6-20/h1-4,13,17,20-21H,5-12,14-15H2,(H2,25,32,33)(H,26,27,30)/b28-22+/t17-,37?/m1/s1.

What are the key properties of (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide?

(2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 581.74 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(4-cyclopropylsulfinylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-[5-[(4-sulfamoylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 172939179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).