N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C20H16F3N3O4S — CID 55856131

IUPACN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1nc(-c2cccc(NC(=O)CSc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)oc1C
InChIInChI=1S/C20H16F3N3O4S/c1-11-12(2)30-19(24-11)13-4-3-5-15(8-13)25-18(27)10-31-17-7-6-14(20(21,22)23)9-16(17)26(28)29/h3-9H,10H2,1-2H3,(H,25,27)
InChIKeyJRBWTEOIESGURW-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.62
Rot. Bonds6

About N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 55856131) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID55856131
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC NameN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1nc(-c2cccc(NC(=O)CSc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)oc1C
InChIInChI=1S/C20H16F3N3O4S/c1-11-12(2)30-19(24-11)13-4-3-5-15(8-13)25-18(27)10-31-17-7-6-14(20(21,22)23)9-16(17)26(28)29/h3-9H,10H2,1-2H3,(H,25,27)
InChIKeyJRBWTEOIESGURW-UHFFFAOYSA-N
XLogP5.62
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55343544
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
CID 55799136
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-propoxyphenyl)acetamide
CID 30725586
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55661369
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 55611783
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 55856131) is N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is Cc1nc(-c2cccc(NC(=O)CSc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)oc1C.
What is the InChIKey of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is JRBWTEOIESGURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c1-11-12(2)30-19(24-11)13-4-3-5-15(8-13)25-18(27)10-31-17-7-6-14(20(21,22)23)9-16(17)26(28)29/h3-9H,10H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 451.43 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 55856131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).