N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide

C26H24F3N6O5S+ — CID 53297030

About N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide

N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (PubChem CID 53297030) has the molecular formula C26H24F3N6O5S+ and a molecular weight of 589.58 g/mol. Its IUPAC name is N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• PubChem CID: 53297030
• Molecular Formula: C26H24F3N6O5S+
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.15
• IUPAC Name: N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide
• SMILES: C[n+]1noc(NC(=O)c2ccccc2)c1CN1C(=S)N(C2CC2)C(=O)C1CC(=O)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C26H23F3N6O5S/c1-33-20(23(40-32-33)31-22(37)15-5-3-2-4-6-15)14-34-19(24(38)35(25(34)41)17-9-10-17)13-21(36)30-16-7-11-18(12-8-16)39-26(27,28)29/h2-8,11-12,17,19H,9-10,13-14H2,1H3,(H-,30,31,32,36,37)/p+1
• InChIKey: ASAZRDNHFDWWFQ-UHFFFAOYSA-O
• XLogP: 3.14
• TPSA: 120.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The IUPAC name of N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide (CID 53297030) is N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide.

What is the SMILES notation for N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The canonical SMILES for N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is C[n+]1noc(NC(=O)c2ccccc2)c1CN1C(=S)N(C2CC2)C(=O)C1CC(=O)Nc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

The InChIKey is ASAZRDNHFDWWFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23F3N6O5S/c1-33-20(23(40-32-33)31-22(37)15-5-3-2-4-6-15)14-34-19(24(38)35(25(34)41)17-9-10-17)13-21(36)30-16-7-11-18(12-8-16)39-26(27,28)29/h2-8,11-12,17,19H,9-10,13-14H2,1H3,(H-,30,31,32,36,37)/p+1.

What are the key properties of N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide?

N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide has a molecular weight of 589.58 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-cyclopropyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzamide is sourced from PubChem (CID 53297030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).