3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide

C47H45Cl3F3N15O17 — CID 160963055

About 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide

3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide (PubChem CID 160963055) has the molecular formula C47H45Cl3F3N15O17 and a molecular weight of 1255.32 g/mol. Its IUPAC name is 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide
• PubChem CID: 160963055
• Molecular Formula: C47H45Cl3F3N15O17
• Molecular Weight: 1255.32 g/mol
• Exact Mass: 1253.21
• IUPAC Name: 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide
• SMILES: NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.O=C(CCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1)N1C[C@@H](O)[C@@H](O)C1.O=C(NCCOc1nonc1C(Cc1ccc(Cl)c(F)c1)=NO)N1C[C@@H](O)[C@@H](O)C1
• InChI: InChI=1S/C18H17ClFN5O7.C17H19ClFN5O6.C12H9ClFN5O4/c19-10-6-9(3-4-11(10)20)25-16(22-31-18(25)29)15-17(23-32-21-15)30-5-1-2-14(28)24-7-12(26)13(27)8-24;18-10-2-1-9(5-11(10)19)6-12(21-28)15-16(23-30-22-15)29-4-3-20-17(27)24-7-13(25)14(26)8-24;13-7-5-6(1-2-8(7)14)19-10(17-22-12(19)20)9-11(18-23-16-9)21-4-3-15/h3-4,6,12-13,26-27H,1-2,5,7-8H2;1-2,5,13-14,25-26,28H,3-4,6-8H2,(H,20,27);1-2,5H,3-4,15H2/t12-,13+;13-,14+
• InChIKey: SXGGMZNJKZSLFK-PEXYNQKQSA-N
• XLogP: 1.81
• TPSA: 432.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.32
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide?

The IUPAC name of 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide (CID 160963055) is 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide.

What is the SMILES notation for 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide?

The canonical SMILES for 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide is NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.O=C(CCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1)N1C[C@@H](O)[C@@H](O)C1.O=C(NCCOc1nonc1C(Cc1ccc(Cl)c(F)c1)=NO)N1C[C@@H](O)[C@@H](O)C1.

What is the InChIKey of 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide?

The InChIKey is SXGGMZNJKZSLFK-PEXYNQKQSA-N. The full InChI is InChI=1S/C18H17ClFN5O7.C17H19ClFN5O6.C12H9ClFN5O4/c19-10-6-9(3-4-11(10)20)25-16(22-31-18(25)29)15-17(23-32-21-15)30-5-1-2-14(28)24-7-12(26)13(27)8-24;18-10-2-1-9(5-11(10)19)6-12(21-28)15-16(23-30-22-15)29-4-3-20-17(27)24-7-13(25)14(26)8-24;13-7-5-6(1-2-8(7)14)19-10(17-22-12(19)20)9-11(18-23-16-9)21-4-3-15/h3-4,6,12-13,26-27H,1-2,5,7-8H2;1-2,5,13-14,25-26,28H,3-4,6-8H2,(H,20,27);1-2,5H,3-4,15H2/t12-,13+;13-,14+;.

What are the key properties of 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide?

3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide has a molecular weight of 1255.32 g/mol, XLogP of 1.81, 19 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;4-(3-chloro-4-fluorophenyl)-3-[4-[4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxobutoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;(3S,4R)-N-[2-[[4-[C-[(4-chloro-3-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3,4-dihydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 160963055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).