5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide

C121H104F5N25O16S3 — CID 162294963

About 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide

5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 162294963) has the molecular formula C121H104F5N25O16S3 and a molecular weight of 2355.51 g/mol. Its IUPAC name is 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• PubChem CID: 162294963
• Molecular Formula: C121H104F5N25O16S3
• Molecular Weight: 2355.51 g/mol
• Exact Mass: 2353.72
• IUPAC Name: 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• SMILES: CS(=O)(=O)CC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1.CS(=O)CC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1.NC=CC(=S)c1cc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)no1.O=C(Nc1cn(Cc2ccccc2)nc1C(F)(F)F)c1cc(-c2ccccc2)on1.O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cc(C2CCCCC2)on1.O=C(Nc1noc(Cc2ccccc2)n1)c1cc(-c2ccccc2)on1
• InChI: InChI=1S/C22H20N4O4S.C22H20N4O3S.C21H15F3N4O2.C20H21FN4O2.C19H14N4O3.C17H14FN5O2S/c1-31(28,29)15-20(16-8-4-2-5-9-16)26-14-18(13-23-26)24-22(27)19-12-21(30-25-19)17-10-6-3-7-11-17;1-30(28)15-20(16-8-4-2-5-9-16)26-14-18(13-23-26)24-22(27)19-12-21(29-25-19)17-10-6-3-7-11-17;22-21(23,24)19-17(13-28(26-19)12-14-7-3-1-4-8-14)25-20(29)16-11-18(30-27-16)15-9-5-2-6-10-15;21-16-8-4-5-14(9-16)12-25-13-17(11-22-25)23-20(26)18-10-19(27-24-18)15-6-2-1-3-7-15;24-18(15-12-16(25-22-15)14-9-5-2-6-10-14)21-19-20-17(26-23-19)11-13-7-3-1-4-8-13;18-12-3-1-2-11(6-12)9-23-10-13(8-20-23)21-17(24)14-7-15(25-22-14)16(26)4-5-19/h2-14,20H,15H2,1H3,(H,24,27);2-14,20H,15H2,1H3,(H,24,27);1-11,13H,12H2,(H,25,29);4-5,8-11,13,15H,1-3,6-7,12H2,(H,23,26);1-10,12H,11H2,(H,21,23,24);1-8,10H,9,19H2,(H,21,24)
• InChIKey: LWYSCHCSCAIDDK-UHFFFAOYSA-N
• XLogP: 22.47
• TPSA: 536.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2355.51
LogP ≤ 5	22.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 162294963) is 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide is CS(=O)(=O)CC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1.CS(=O)CC(c1ccccc1)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1.NC=CC(=S)c1cc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)no1.O=C(Nc1cn(Cc2ccccc2)nc1C(F)(F)F)c1cc(-c2ccccc2)on1.O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cc(C2CCCCC2)on1.O=C(Nc1noc(Cc2ccccc2)n1)c1cc(-c2ccccc2)on1.

What is the InChIKey of 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?

The InChIKey is LWYSCHCSCAIDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S.C22H20N4O3S.C21H15F3N4O2.C20H21FN4O2.C19H14N4O3.C17H14FN5O2S/c1-31(28,29)15-20(16-8-4-2-5-9-16)26-14-18(13-23-26)24-22(27)19-12-21(30-25-19)17-10-6-3-7-11-17;1-30(28)15-20(16-8-4-2-5-9-16)26-14-18(13-23-26)24-22(27)19-12-21(29-25-19)17-10-6-3-7-11-17;22-21(23,24)19-17(13-28(26-19)12-14-7-3-1-4-8-14)25-20(29)16-11-18(30-27-16)15-9-5-2-6-10-15;21-16-8-4-5-14(9-16)12-25-13-17(11-22-25)23-20(26)18-10-19(27-24-18)15-6-2-1-3-7-15;24-18(15-12-16(25-22-15)14-9-5-2-6-10-14)21-19-20-17(26-23-19)11-13-7-3-1-4-8-13;18-12-3-1-2-11(6-12)9-23-10-13(8-20-23)21-17(24)14-7-15(25-22-14)16(26)4-5-19/h2-14,20H,15H2,1H3,(H,24,27);2-14,20H,15H2,1H3,(H,24,27);1-11,13H,12H2,(H,25,29);4-5,8-11,13,15H,1-3,6-7,12H2,(H,23,26);1-10,12H,11H2,(H,21,23,24);1-8,10H,9,19H2,(H,21,24).

What are the key properties of 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide?

5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 2355.51 g/mol, XLogP of 22.47, 35 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminoprop-2-enethioyl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-benzyl-3-(trifluoromethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfinyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;N-[1-(2-methylsulfonyl-1-phenylethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162294963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).