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

C20H15Cl2F3N4O3S — CID 46244602

IUPACN-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)N(C)C#N
InChIInChI=1S/C20H15Cl2F3N4O3S/c1-10-3-15(33-17(10)18(31)27-8-16(30)29(2)9-26)14-7-19(32-28-14,20(23,24)25)11-4-12(21)6-13(22)5-11/h3-6H,7-8H2,1-2H3,(H,27,31)
InChIKeyOWCGPTMZBZPJKY-UHFFFAOYSA-N
MW519.33 g/mol
LogP4.61
Rot. Bonds5

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

N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide (PubChem CID 46244602) has the molecular formula C20H15Cl2F3N4O3S and a molecular weight of 519.33 g/mol. Its IUPAC name is N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide
PubChem CID46244602
Molecular FormulaC20H15Cl2F3N4O3S
Molecular Weight519.33 g/mol
Exact Mass518.02
IUPAC NameN-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)N(C)C#N
InChIInChI=1S/C20H15Cl2F3N4O3S/c1-10-3-15(33-17(10)18(31)27-8-16(30)29(2)9-26)14-7-19(32-28-14,20(23,24)25)11-4-12(21)6-13(22)5-11/h3-6H,7-8H2,1-2H3,(H,27,31)
InChIKeyOWCGPTMZBZPJKY-UHFFFAOYSA-N
XLogP4.61
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide (CID 46244602) is N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)N(C)C#N.
What is the InChIKey of N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide?
The InChIKey is OWCGPTMZBZPJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O3S/c1-10-3-15(33-17(10)18(31)27-8-16(30)29(2)9-26)14-7-19(32-28-14,20(23,24)25)11-4-12(21)6-13(22)5-11/h3-6H,7-8H2,1-2H3,(H,27,31).
What are the key properties of N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide?
N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 519.33 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyano(methyl)amino]-2-oxoethyl]-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 46244602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).