2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide

C28H36N4O7S2 — CID 76631364

About 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide

2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 76631364) has the molecular formula C28H36N4O7S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 76631364
• Molecular Formula: C28H36N4O7S2
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.20
• IUPAC Name: 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: COCC(=O)N1CCC(OCc2cnc(NC(=O)C(=NOC3CCCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1
• InChI: InChI=1S/C28H36N4O7S2/c1-37-18-25(33)32-14-12-20(13-15-32)38-17-22-16-29-28(40-22)30-27(34)26(31-39-21-4-2-3-5-21)19-6-8-23(9-7-19)41(35,36)24-10-11-24/h6-9,16,20-21,24H,2-5,10-15,17-18H2,1H3,(H,29,30,34)
• InChIKey: CUHYGWIAHPDMBV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 136.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
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 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide (CID 76631364) is 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide is COCC(=O)N1CCC(OCc2cnc(NC(=O)C(=NOC3CCCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1.

What is the InChIKey of 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is CUHYGWIAHPDMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7S2/c1-37-18-25(33)32-14-12-20(13-15-32)38-17-22-16-29-28(40-22)30-27(34)26(31-39-21-4-2-3-5-21)19-6-8-23(9-7-19)41(35,36)24-10-11-24/h6-9,16,20-21,24H,2-5,10-15,17-18H2,1H3,(H,29,30,34).

What are the key properties of 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?

2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 604.75 g/mol, XLogP of 3.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 76631364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).