1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one

C25H27F2N3O2S — CID 58274771

IUPAC1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one
SMILESO=C(CCCN1CCCCC1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C25H27F2N3O2S/c26-18-10-11-21(27)19(17-18)24-28-30(23(31)9-6-15-29-13-4-1-5-14-29)25(33-24)12-16-32-22-8-3-2-7-20(22)25/h2-3,7-8,10-11,17H,1,4-6,9,12-16H2
InChIKeyDQAPOBWYQDDPAD-UHFFFAOYSA-N
MW471.57 g/mol
LogP5.10
Rot. Bonds5

About 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one

1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one (PubChem CID 58274771) has the molecular formula C25H27F2N3O2S and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one
PubChem CID58274771
Molecular FormulaC25H27F2N3O2S
Molecular Weight471.57 g/mol
Exact Mass471.18
IUPAC Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one
SMILESO=C(CCCN1CCCCC1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C25H27F2N3O2S/c26-18-10-11-21(27)19(17-18)24-28-30(23(31)9-6-15-29-13-4-1-5-14-29)25(33-24)12-16-32-22-8-3-2-7-20(22)25/h2-3,7-8,10-11,17H,1,4-6,9,12-16H2
InChIKeyDQAPOBWYQDDPAD-UHFFFAOYSA-N
XLogP5.10
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[(2R)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]butan-1-one
CID 58274925
[2-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-oxoethyl] hypoiodite
CID 71020014
cyclopropyl-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone
CID 42635775
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-3-ylpropan-1-one
CID 58274688
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one
CID 58274962
bis((3-aminocyclobutyl)-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone);3-cyclohexyl-1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-3-piperidin-4-ylpropan-1-one
CID 158077250
[(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone
CID 58274825
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-2H-1-benzofuran]-3-yl]ethanone
CID 42633458
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]hexan-1-one;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-piperidin-4-ylethanone;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-2-pyridin-3-ylethanone;1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-2-pyridin-4-ylethanone
CID 123300180
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[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-3-piperidin-2-ylpropan-1-one
CID 42635603
cyclopropyl-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]methanone
CID 58274749

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one?
The IUPAC name of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one (CID 58274771) is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one is O=C(CCCN1CCCCC1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12.
What is the InChIKey of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one?
The InChIKey is DQAPOBWYQDDPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2S/c26-18-10-11-21(27)19(17-18)24-28-30(23(31)9-6-15-29-13-4-1-5-14-29)25(33-24)12-16-32-22-8-3-2-7-20(22)25/h2-3,7-8,10-11,17H,1,4-6,9,12-16H2.
What are the key properties of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one?
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one has a molecular weight of 471.57 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 58274771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).