1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide

C23H25F2N3O6S2 — CID 59294292

About 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide

1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide (PubChem CID 59294292) has the molecular formula C23H25F2N3O6S2 and a molecular weight of 541.60 g/mol. Its IUPAC name is 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide
• PubChem CID: 59294292
• Molecular Formula: C23H25F2N3O6S2
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.12
• IUPAC Name: 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide
• SMILES: COCC1C(c2ccccc2)C1(NS(=O)(=O)c1ccc(-c2cc(C(C)(F)F)on2)s1)C(=O)N(C)OC
• InChI: InChI=1S/C23H25F2N3O6S2/c1-22(24,25)18-12-16(26-34-18)17-10-11-19(35-17)36(30,31)27-23(21(29)28(2)33-4)15(13-32-3)20(23)14-8-6-5-7-9-14/h5-12,15,20,27H,13H2,1-4H3
• InChIKey: NHVCQRRJVPUASV-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide?

The IUPAC name of 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide (CID 59294292) is 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide is COCC1C(c2ccccc2)C1(NS(=O)(=O)c1ccc(-c2cc(C(C)(F)F)on2)s1)C(=O)N(C)OC.

What is the InChIKey of 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide?

The InChIKey is NHVCQRRJVPUASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O6S2/c1-22(24,25)18-12-16(26-34-18)17-10-11-19(35-17)36(30,31)27-23(21(29)28(2)33-4)15(13-32-3)20(23)14-8-6-5-7-9-14/h5-12,15,20,27H,13H2,1-4H3.

What are the key properties of 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide?

1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-N-methoxy-2-(methoxymethyl)-N-methyl-3-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 59294292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).