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

C22H26FN3O6S2 — CID 90733237

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

2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 90733237) has the molecular formula C22H26FN3O6S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
• PubChem CID: 90733237
• Molecular Formula: C22H26FN3O6S2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.12
• IUPAC Name: 2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
• SMILES: CCO[C@@H]1CC[C@@H](ON=C(C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)[C@H]3CCOC3)cc2)C1
• InChI: InChI=1S/C22H26FN3O6S2/c1-2-31-15-5-6-16(11-15)32-26-20(21(27)25-22-24-12-19(23)33-22)14-3-7-17(8-4-14)34(28,29)18-9-10-30-13-18/h3-4,7-8,12,15-16,18H,2,5-6,9-11,13H2,1H3,(H,24,25,27)/t15-,16-,18+/m1/s1
• InChIKey: JGUKVRYQWPXDNI-NUJGCVRESA-N
• XLogP: 3.16
• TPSA: 116.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?

The IUPAC name of 2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (CID 90733237) is 2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.

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

The canonical SMILES for 2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is CCO[C@@H]1CC[C@@H](ON=C(C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)[C@H]3CCOC3)cc2)C1.

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

The InChIKey is JGUKVRYQWPXDNI-NUJGCVRESA-N. The full InChI is InChI=1S/C22H26FN3O6S2/c1-2-31-15-5-6-16(11-15)32-26-20(21(27)25-22-24-12-19(23)33-22)14-3-7-17(8-4-14)34(28,29)18-9-10-30-13-18/h3-4,7-8,12,15-16,18H,2,5-6,9-11,13H2,1H3,(H,24,25,27)/t15-,16-,18+/m1/s1.

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

2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 511.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 90733237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).