N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide

C19H16F3N3O2S — CID 156859712

IUPACN-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2ncco2)cc1SNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-2-12-3-6-15(24-17(26)18-23-9-10-27-18)11-16(12)28-25-14-7-4-13(5-8-14)19(20,21)22/h3-11,25H,2H2,1H3,(H,24,26)
InChIKeyLMXFOOPCUJAXTK-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.63
Rot. Bonds6

About N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide

N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide (PubChem CID 156859712) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide
PubChem CID156859712
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC NameN-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2ncco2)cc1SNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-2-12-3-6-15(24-17(26)18-23-9-10-27-18)11-16(12)28-25-14-7-4-13(5-8-14)19(20,21)22/h3-11,25H,2H2,1H3,(H,24,26)
InChIKeyLMXFOOPCUJAXTK-UHFFFAOYSA-N
XLogP5.63
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide
CID 156860002
2-ethyl-5-[1-(1,3-oxazol-2-yl)ethenylamino]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 166755204
N-[4-fluoro-3-[(4-fluorophenyl)sulfamoyl]phenyl]-1,3-oxazole-2-carboxamide
CID 166755207
N-[4-ethyl-3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-1,3-oxazole-2-carboxamide
CID 168786242
1,3-Oxazole-2-carboxamide;1-[4-(trifluoromethyl)phenyl]piperidine
CID 161071740
N-[3-(4-bromo-N-propylanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide
CID 156859704
N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 156860005
N-(4-methylphenyl)-1,3-oxazole-2-carboxamide
CID 178601533
5-amino-2-ethyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369166
2-Ethyl-5-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenesulfonamide
CID 126832243
N-[2-[(N-methylanilino)methyl]phenyl]-1,3-oxazole-2-carboxamide
CID 145900646

Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide (CID 156859712) is N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide is CCc1ccc(NC(=O)c2ncco2)cc1SNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is LMXFOOPCUJAXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-2-12-3-6-15(24-17(26)18-23-9-10-27-18)11-16(12)28-25-14-7-4-13(5-8-14)19(20,21)22/h3-11,25H,2H2,1H3,(H,24,26).
What are the key properties of N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide?
N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 407.42 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-3-[4-(trifluoromethyl)anilino]sulfanylphenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 156859712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).