N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide

C20H15Cl2F3N4O3S — CID 88920532

About N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide

N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide (PubChem CID 88920532) has the molecular formula C20H15Cl2F3N4O3S and a molecular weight of 519.33 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide
• PubChem CID: 88920532
• Molecular Formula: C20H15Cl2F3N4O3S
• Molecular Weight: 519.33 g/mol
• Exact Mass: 518.02
• IUPAC Name: N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide
• SMILES: Cc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(=O)NCC(=O)NCC#N
• InChI: InChI=1S/C20H15Cl2F3N4O3S/c1-10-14(18(31)28-9-17(30)27-3-2-26)7-16(33-10)15-8-19(32-29-15,20(23,24)25)11-4-12(21)6-13(22)5-11/h4-7H,3,8-9H2,1H3,(H,27,30)(H,28,31)
• InChIKey: HZPFBGQIZACDDF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide?

The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide (CID 88920532) is N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide.

What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide?

The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide is Cc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(=O)NCC(=O)NCC#N.

What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide?

The InChIKey is HZPFBGQIZACDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O3S/c1-10-14(18(31)28-9-17(30)27-3-2-26)7-16(33-10)15-8-19(32-29-15,20(23,24)25)11-4-12(21)6-13(22)5-11/h4-7H,3,8-9H2,1H3,(H,27,30)(H,28,31).

What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide?

N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide has a molecular weight of 519.33 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyanomethylamino)-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylthiophene-3-carboxamide is sourced from PubChem (CID 88920532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).