1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone

C20H17F3N2OS — CID 58274633

IUPAC1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)SC12CC(C)Cc1ccc(F)cc12
InChIInChI=1S/C20H17F3N2OS/c1-11-7-13-3-4-15(22)9-17(13)20(10-11)25(12(2)26)24-19(27-20)16-8-14(21)5-6-18(16)23/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyCQRPQAGWGMWELY-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.80
Rot. Bonds1

About 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone

1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone (PubChem CID 58274633) has the molecular formula C20H17F3N2OS and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
PubChem CID58274633
Molecular FormulaC20H17F3N2OS
Molecular Weight390.43 g/mol
Exact Mass390.10
IUPAC Name1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)SC12CC(C)Cc1ccc(F)cc12
InChIInChI=1S/C20H17F3N2OS/c1-11-7-13-3-4-15(22)9-17(13)20(10-11)25(12(2)26)24-19(27-20)16-8-14(21)5-6-18(16)23/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyCQRPQAGWGMWELY-UHFFFAOYSA-N
XLogP4.80
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone with MolForge

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Related Compounds

1-[(3R)-5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]ethanone
CID 58274814
1-[5-(2,5-difluorophenyl)-6',8'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 143794992
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-2H-1-benzofuran]-3-yl]ethanone
CID 42633458
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)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274940
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274876
1-[5-(2,5-difluorophenyl)-1',1'-dioxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone
CID 58274715
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-[(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-[(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-[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-2-hydroxypropan-1-one
CID 76751949
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?
The IUPAC name of 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone (CID 58274633) is 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)SC12CC(C)Cc1ccc(F)cc12.
What is the InChIKey of 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?
The InChIKey is CQRPQAGWGMWELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2OS/c1-11-7-13-3-4-15(22)9-17(13)20(10-11)25(12(2)26)24-19(27-20)16-8-14(21)5-6-18(16)23/h3-6,8-9,11H,7,10H2,1-2H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone?
1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone has a molecular weight of 390.43 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-difluorophenyl)-6'-fluoro-2'-methylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]ethanone is sourced from PubChem (CID 58274633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).