N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

C40H36FN8O6S2+ — CID 123398798

About N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 123398798) has the molecular formula C40H36FN8O6S2+ and a molecular weight of 807.91 g/mol. Its IUPAC name is N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 123398798
• Molecular Formula: C40H36FN8O6S2+
• Molecular Weight: 807.91 g/mol
• Exact Mass: 807.22
• IUPAC Name: N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
• SMILES: O=C(NCC=Cc1csc(-c2cc(C(=O)NCCC[n+]3ccn(-c4csc(-c5cc(C(=O)NC6CCCC6)no5)c4)c3)no2)c1)c1cc(-c2ccc(F)cc2)on1
• InChI: InChI=1S/C40H35FN8O6S2/c41-27-10-8-26(9-11-27)33-19-30(45-53-33)38(50)42-12-3-5-25-17-36(56-22-25)34-20-31(46-54-34)39(51)43-13-4-14-48-15-16-49(24-48)29-18-37(57-23-29)35-21-32(47-55-35)40(52)44-28-6-1-2-7-28/h3,5,8-11,15-24,28H,1-2,4,6-7,12-14H2,(H2-,42,43,44,50,51,52)/p+1
• InChIKey: PORRYBBGJMFDCJ-UHFFFAOYSA-O
• XLogP: 6.93
• TPSA: 174.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.91
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (CID 123398798) is N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is O=C(NCC=Cc1csc(-c2cc(C(=O)NCCC[n+]3ccn(-c4csc(-c5cc(C(=O)NC6CCCC6)no5)c4)c3)no2)c1)c1cc(-c2ccc(F)cc2)on1.

What is the InChIKey of N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?

The InChIKey is PORRYBBGJMFDCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H35FN8O6S2/c41-27-10-8-26(9-11-27)33-19-30(45-53-33)38(50)42-12-3-5-25-17-36(56-22-25)34-20-31(46-54-34)39(51)43-13-4-14-48-15-16-49(24-48)29-18-37(57-23-29)35-21-32(47-55-35)40(52)44-28-6-1-2-7-28/h3,5,8-11,15-24,28H,1-2,4,6-7,12-14H2,(H2-,42,43,44,50,51,52)/p+1.

What are the key properties of N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?

N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 807.91 g/mol, XLogP of 6.93, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-[3-[3-[5-[3-(cyclopentylcarbamoyl)-1,2-oxazol-5-yl]thiophen-3-yl]imidazol-1-ium-1-yl]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-3-yl]prop-2-enyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 123398798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).