[(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone

C22H21F2N3O2S — CID 58274825

IUPAC[(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone
SMILESN[C@@H]1CC[C@@H](C(=O)N2N=C(c3cc(F)ccc3F)SC23CCOc2ccccc23)C1
InChIInChI=1S/C22H21F2N3O2S/c23-14-6-8-18(24)16(12-14)20-26-27(21(28)13-5-7-15(25)11-13)22(30-20)9-10-29-19-4-2-1-3-17(19)22/h1-4,6,8,12-13,15H,5,7,9-11,25H2/t13-,15-,22?/m1/s1
InChIKeyZUVAASLIAKOENR-DJCLOVHTSA-N
MW429.49 g/mol
LogP3.96
Rot. Bonds2

About [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone

[(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone (PubChem CID 58274825) has the molecular formula C22H21F2N3O2S and a molecular weight of 429.49 g/mol. Its IUPAC name is [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone
PubChem CID58274825
Molecular FormulaC22H21F2N3O2S
Molecular Weight429.49 g/mol
Exact Mass429.13
IUPAC Name[(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone
SMILESN[C@@H]1CC[C@@H](C(=O)N2N=C(c3cc(F)ccc3F)SC23CCOc2ccccc23)C1
InChIInChI=1S/C22H21F2N3O2S/c23-14-6-8-18(24)16(12-14)20-26-27(21(28)13-5-7-15(25)11-13)22(30-20)9-10-29-19-4-2-1-3-17(19)22/h1-4,6,8,12-13,15H,5,7,9-11,25H2/t13-,15-,22?/m1/s1
InChIKeyZUVAASLIAKOENR-DJCLOVHTSA-N
XLogP3.96
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone
CID 42635775
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
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one
CID 58274962
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-dihydro-1H-naphthalene]-3-yl]methanone
CID 58274749
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]-4-piperidin-1-ylbutan-1-one
CID 58274771
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,3'-2H-1-benzofuran]-3-yl]ethanone
CID 42633458
[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(1-methylpiperidin-4-yl)methanone
CID 42634353
1-[5-(2,5-difluorophenyl)-6',8'-difluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
CID 143794992
1-[(3R)-5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]ethanone
CID 58274814

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone?
The IUPAC name of [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone (CID 58274825) is [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone.
What is the SMILES notation for [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone?
The canonical SMILES for [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone is N[C@@H]1CC[C@@H](C(=O)N2N=C(c3cc(F)ccc3F)SC23CCOc2ccccc23)C1.
What is the InChIKey of [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone?
The InChIKey is ZUVAASLIAKOENR-DJCLOVHTSA-N. The full InChI is InChI=1S/C22H21F2N3O2S/c23-14-6-8-18(24)16(12-14)20-26-27(21(28)13-5-7-15(25)11-13)22(30-20)9-10-29-19-4-2-1-3-17(19)22/h1-4,6,8,12-13,15H,5,7,9-11,25H2/t13-,15-,22?/m1/s1.
What are the key properties of [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone?
[(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone has a molecular weight of 429.49 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-aminocyclopentyl]-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone is sourced from PubChem (CID 58274825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).