N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide

C20H17Cl3F3N3O3S — CID 130356700

About N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide

N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide (PubChem CID 130356700) has the molecular formula C20H17Cl3F3N3O3S and a molecular weight of 542.79 g/mol. Its IUPAC name is N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide
• PubChem CID: 130356700
• Molecular Formula: C20H17Cl3F3N3O3S
• Molecular Weight: 542.79 g/mol
• Exact Mass: 541.00
• IUPAC Name: N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide
• SMILES: CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C
• InChI: InChI=1S/C20H17Cl3F3N3O3S/c1-3-27-15(30)8-28-18(31)17-9(2)4-14(33-17)13-7-19(32-29-13,20(24,25)26)10-5-11(21)16(23)12(22)6-10/h4-6H,3,7-8H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: MWKACUUPEATDPT-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.79
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide (CID 130356700) is N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide is CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C.

What is the InChIKey of N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide?

The InChIKey is MWKACUUPEATDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3F3N3O3S/c1-3-27-15(30)8-28-18(31)17-9(2)4-14(33-17)13-7-19(32-29-13,20(24,25)26)10-5-11(21)16(23)12(22)6-10/h4-6H,3,7-8H2,1-2H3,(H,27,30)(H,28,31).

What are the key properties of N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide?

N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide has a molecular weight of 542.79 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 130356700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).