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

C20H20F2N4OS — CID 71019957

IUPAC1-[(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
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1ccccc1NC[C@@H]2CCN
InChIInChI=1S/C20H20F2N4OS/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/h2-7,10,13,24H,8-9,11,23H2,1H3/t13-,20-/m0/s1
InChIKeyZUTYVGRCZQHYFR-RBZFPXEDSA-N
MW402.47 g/mol
LogP3.47
Rot. Bonds3

About 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

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 (PubChem CID 71019957) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID71019957
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name1-[(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
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1ccccc1NC[C@@H]2CCN
InChIInChI=1S/C20H20F2N4OS/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/h2-7,10,13,24H,8-9,11,23H2,1H3/t13-,20-/m0/s1
InChIKeyZUTYVGRCZQHYFR-RBZFPXEDSA-N
XLogP3.47
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-dihydrochromene]-3-yl]ethanone
CID 58274841
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-(2,5-difluorophenyl)-6',8'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 70845052
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-[(2S)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274940
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-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274876
1-[(2R)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274963
1-[(2S,3'S)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone;[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(3-methylcyclobutyl)methanone
CID 123825118
1-[(2S,3'S)-5-(2,5-difluorophenyl)-3'-[2-(hydroxyamino)ethyl]spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 89129768
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1ccccc1NC[C@@H]2CCN.
What is the InChIKey of 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?
The InChIKey is ZUTYVGRCZQHYFR-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H20F2N4OS/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/h2-7,10,13,24H,8-9,11,23H2,1H3/t13-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71019957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).