5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide

C21H16Cl2F3N3O3S — CID 46244601

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide
SMILESC#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H16Cl2F3N3O3S/c1-3-4-27-17(30)10-28-19(31)18-11(2)5-16(33-18)15-9-20(32-29-15,21(24,25)26)12-6-13(22)8-14(23)7-12/h1,5-8H,4,9-10H2,2H3,(H,27,30)(H,28,31)
InChIKeySRKYNJGLXIQVHS-UHFFFAOYSA-N
MW518.34 g/mol
LogP4.42
Rot. Bonds6

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide (PubChem CID 46244601) has the molecular formula C21H16Cl2F3N3O3S and a molecular weight of 518.34 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide
PubChem CID46244601
Molecular FormulaC21H16Cl2F3N3O3S
Molecular Weight518.34 g/mol
Exact Mass517.02
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide
SMILESC#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H16Cl2F3N3O3S/c1-3-4-27-17(30)10-28-19(31)18-11(2)5-16(33-18)15-9-20(32-29-15,21(24,25)26)12-6-13(22)8-14(23)7-12/h1,5-8H,4,9-10H2,2H3,(H,27,30)(H,28,31)
InChIKeySRKYNJGLXIQVHS-UHFFFAOYSA-N
XLogP4.42
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.34
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide (CID 46244601) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide is C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is SRKYNJGLXIQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O3S/c1-3-4-27-17(30)10-28-19(31)18-11(2)5-16(33-18)15-9-20(32-29-15,21(24,25)26)12-6-13(22)8-14(23)7-12/h1,5-8H,4,9-10H2,2H3,(H,27,30)(H,28,31).
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 518.34 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 46244601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).