1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde

C22H19F3N4O2S — CID 143002800

IUPAC1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde
SMILESCNc1ccc(Nc2nccs2)cc1.O=CCOc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C12H8F3NO2.C10H11N3S/c13-12(14,15)9-3-1-2-8-10(18-7-6-17)4-5-16-11(8)9;1-11-8-2-4-9(5-3-8)13-10-12-6-7-14-10/h1-6H,7H2;2-7,11H,1H3,(H,12,13)
InChIKeyFYHBXXOXWVXAMZ-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.76
Rot. Bonds6

About 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde

1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde (PubChem CID 143002800) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde.

Molecular Properties

Compound Name1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde
PubChem CID143002800
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde
SMILESCNc1ccc(Nc2nccs2)cc1.O=CCOc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C12H8F3NO2.C10H11N3S/c13-12(14,15)9-3-1-2-8-10(18-7-6-17)4-5-16-11(8)9;1-11-8-2-4-9(5-3-8)13-10-12-6-7-14-10/h1-6H,7H2;2-7,11H,1H3,(H,12,13)
InChIKeyFYHBXXOXWVXAMZ-UHFFFAOYSA-N
XLogP5.76
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde?
The IUPAC name of 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde (CID 143002800) is 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde.
What is the SMILES notation for 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde?
The canonical SMILES for 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde is CNc1ccc(Nc2nccs2)cc1.O=CCOc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde?
The InChIKey is FYHBXXOXWVXAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2.C10H11N3S/c13-12(14,15)9-3-1-2-8-10(18-7-6-17)4-5-16-11(8)9;1-11-8-2-4-9(5-3-8)13-10-12-6-7-14-10/h1-6H,7H2;2-7,11H,1H3,(H,12,13).
What are the key properties of 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde?
1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde has a molecular weight of 460.48 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-(1,3-thiazol-2-yl)benzene-1,4-diamine;2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetaldehyde is sourced from PubChem (CID 143002800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).