5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C18H15F3N4O3 — CID 143146876

IUPAC5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESC=C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(N)=O
InChIInChI=1S/C18H15F3N4O3/c1-3-10(22)15-14(16(23)26)25-17(28-15)9-4-6-11(27-2)13-8(9)5-7-12(24-13)18(19,20)21/h3-7,10H,1,22H2,2H3,(H2,23,26)/t10-/m0/s1
InChIKeyKVROQQAZCRBORK-JTQLQIEISA-N
MW392.34 g/mol
LogP3.20
Rot. Bonds5

About 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 143146876) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID143146876
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESC=C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(N)=O
InChIInChI=1S/C18H15F3N4O3/c1-3-10(22)15-14(16(23)26)25-17(28-15)9-4-6-11(27-2)13-8(9)5-7-12(24-13)18(19,20)21/h3-7,10H,1,22H2,2H3,(H2,23,26)/t10-/m0/s1
InChIKeyKVROQQAZCRBORK-JTQLQIEISA-N
XLogP3.20
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 162551357
5-[(2R)-2-aminobut-3-enyl]-2-[2-(3-fluorohexan-3-yl)-8-methoxyquinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146460
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663
[4-ethenyl-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]methanamine
CID 70328908
2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[(3R)-3-[(2-methylpropan-2-yl)oxy]but-1-en-2-yl]-1,3-oxazole-4-carboxylic acid
CID 70330513
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 143146559
1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 70329981
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide
CID 91583256
5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 11584402
5-[(2S)-2-aminobutyl]-N-(cyclopropylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146404
5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;(Z)-but-2-enedioic acid;hydrate
CID 24739417
ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate
CID 143146807

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 143146876) is 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is C=C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(N)=O.
What is the InChIKey of 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is KVROQQAZCRBORK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-3-10(22)15-14(16(23)26)25-17(28-15)9-4-6-11(27-2)13-8(9)5-7-12(24-13)18(19,20)21/h3-7,10H,1,22H2,2H3,(H2,23,26)/t10-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 392.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143146876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).