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

C20H22F2N4OS — CID 153141076

IUPAC1-[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
SMILESCC(=O)N1N=C(C2=CC(F)CC=C2F)SC12c1ccccc1NCC2CCN
InChIInChI=1S/C20H22F2N4OS/c1-12(27)26-20(28-19(25-26)15-10-14(21)6-7-17(15)22)13(8-9-23)11-24-18-5-3-2-4-16(18)20/h2-5,7,10,13-14,24H,6,8-9,11,23H2,1H3
InChIKeyVYQFFYNCYXNFHW-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.66
Rot. Bonds3

About 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

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 (PubChem CID 153141076) has the molecular formula C20H22F2N4OS and a molecular weight of 404.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID153141076
Molecular FormulaC20H22F2N4OS
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name1-[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
SMILESCC(=O)N1N=C(C2=CC(F)CC=C2F)SC12c1ccccc1NCC2CCN
InChIInChI=1S/C20H22F2N4OS/c1-12(27)26-20(28-19(25-26)15-10-14(21)6-7-17(15)22)13(8-9-23)11-24-18-5-3-2-4-16(18)20/h2-5,7,10,13-14,24H,6,8-9,11,23H2,1H3
InChIKeyVYQFFYNCYXNFHW-UHFFFAOYSA-N
XLogP3.66
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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-[(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)-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
1-[(2R,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',8'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70845052
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-[(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-[(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-[(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-[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)-5-(3,6-difluorocyclohexa-1,5-dien-1-yl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1N=C(C2=CC(F)CC=C2F)SC12c1ccccc1NCC2CCN.
What is the InChIKey of 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?
The InChIKey is VYQFFYNCYXNFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4OS/c1-12(27)26-20(28-19(25-26)15-10-14(21)6-7-17(15)22)13(8-9-23)11-24-18-5-3-2-4-16(18)20/h2-5,7,10,13-14,24H,6,8-9,11,23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 404.49 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153141076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).