[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate

C23H17F3N4O3S — CID 3955681

IUPAC[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3nnc(C(F)(F)F)s3)c3ccccc3n2)cc1
InChIInChI=1S/C23H17F3N4O3S/c1-12-7-9-14(10-8-12)18-11-16(15-5-3-4-6-17(15)27-18)20(32)33-13(2)19(31)28-22-30-29-21(34-22)23(24,25)26/h3-11,13H,1-2H3,(H,28,30,31)
InChIKeyGTRNUFXWXCQOOJ-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.26
Rot. Bonds5

About [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate

[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 3955681) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID3955681
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3nnc(C(F)(F)F)s3)c3ccccc3n2)cc1
InChIInChI=1S/C23H17F3N4O3S/c1-12-7-9-14(10-8-12)18-11-16(15-5-3-4-6-17(15)27-18)20(32)33-13(2)19(31)28-22-30-29-21(34-22)23(24,25)26/h3-11,13H,1-2H3,(H,28,30,31)
InChIKeyGTRNUFXWXCQOOJ-UHFFFAOYSA-N
XLogP5.26
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-{[(5-Propyl-1,3,4-thiadiazol-2-yl)amino]carbonyl}propyl 2-methyl-4-quinolinecarboxylate
CID 2924605
2-[(5-Isopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl 2-methyl-4-quinolinecarboxylate
CID 1154401
1-[(5-Propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methyl-4-quinolinecarboxylate
CID 2908832
2-Oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl 2-methylquinoline-4-carboxylate
CID 3149828
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 1312158
2-oxo-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino}ethyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 6484450
[3-[[5-[8-Tert-butyl-4-methyl-6-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3,4-thiadiazol-2-yl]amino]cyclobutyl] benzoate
CID 89642129
2-(3-ethoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 1350146
2-Oxo-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino}ethyl 2-methylquinoline-4-carboxylate
CID 1512174
[(2S)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2383000
[(2R)-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2383001
1-Oxo-1-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino}propan-2-yl 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4018636

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate (CID 3955681) is [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3nnc(C(F)(F)F)s3)c3ccccc3n2)cc1.
What is the InChIKey of [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is GTRNUFXWXCQOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c1-12-7-9-14(10-8-12)18-11-16(15-5-3-4-6-17(15)27-18)20(32)33-13(2)19(31)28-22-30-29-21(34-22)23(24,25)26/h3-11,13H,1-2H3,(H,28,30,31).
What are the key properties of [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate?
[1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 486.48 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3955681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).