1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone

C21H24F2N4OS — CID 143891393

IUPAC1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
SMILESC=CCC(F)=C=CCC1=NN(C(C)=O)C2(S1)c1cccc(F)c1NCC2CCN
InChIInChI=1S/C21H24F2N4OS/c1-3-6-16(22)7-4-10-19-26-27(14(2)28)21(29-19)15(11-12-24)13-25-20-17(21)8-5-9-18(20)23/h3-5,8-9,15,25H,1,6,10-13,24H2,2H3
InChIKeyZEEZYOYZJMMABQ-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.25
Rot. Bonds6

About 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone

1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone (PubChem CID 143891393) has the molecular formula C21H24F2N4OS and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone.

Molecular Properties

Compound Name1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
PubChem CID143891393
Molecular FormulaC21H24F2N4OS
Molecular Weight418.51 g/mol
Exact Mass418.16
IUPAC Name1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
SMILESC=CCC(F)=C=CCC1=NN(C(C)=O)C2(S1)c1cccc(F)c1NCC2CCN
InChIInChI=1S/C21H24F2N4OS/c1-3-6-16(22)7-4-10-19-26-27(14(2)28)21(29-19)15(11-12-24)13-25-20-17(21)8-5-9-18(20)23/h3-5,8-9,15,25H,1,6,10-13,24H2,2H3
InChIKeyZEEZYOYZJMMABQ-UHFFFAOYSA-N
XLogP4.25
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone with MolForge

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Related Compounds

1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 71019957
1-[3'-(2-aminoethyl)-5-(3,6-difluorocyclohexa-1,5-dien-1-yl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 153141076
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2-fluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274724
1-[(3'R)-3'-(2-aminoethyl)-5-(3,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 163865166
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 58274841
1-[3'-(2-aminoethyl)-5-(3,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 76751908
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,4-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844910
1-[(2S,3'R)-3'-(2-aminoethyl)-5-(3,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274726
1-[(2R,3'S)-3'-(2-aminoethyl)-5-(3,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274866
1-[(2R,3'R)-3'-(2-aminoethyl)-6'-chloro-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
CID 58274973
1-[(2S,3'S)-3'-(aminomethyl)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70844953
1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58341229

Frequently Asked Questions

What is the IUPAC name of 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone?
The IUPAC name of 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone (CID 143891393) is 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone.
What is the SMILES notation for 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone?
The canonical SMILES for 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone is C=CCC(F)=C=CCC1=NN(C(C)=O)C2(S1)c1cccc(F)c1NCC2CCN.
What is the InChIKey of 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone?
The InChIKey is ZEEZYOYZJMMABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4OS/c1-3-6-16(22)7-4-10-19-26-27(14(2)28)21(29-19)15(11-12-24)13-25-20-17(21)8-5-9-18(20)23/h3-5,8-9,15,25H,1,6,10-13,24H2,2H3.
What are the key properties of 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone?
1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone has a molecular weight of 418.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3'-(2-aminoethyl)-8'-fluoro-5-(4-fluorohepta-2,3,6-trienyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone is sourced from PubChem (CID 143891393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).