[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone

C23H23F2N3OS — CID 42633995

IUPAC[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1)N1N=C(c2cc(F)ccc2F)SC12CCCc1ccccc12
InChIInChI=1S/C23H23F2N3OS/c24-16-10-11-19(25)17(14-16)21-27-28(22(29)20-9-3-4-13-26-20)23(30-21)12-5-7-15-6-1-2-8-18(15)23/h1-2,6,8,10-11,14,20,26H,3-5,7,9,12-13H2/t20-,23?/m0/s1
InChIKeyXRXRQTGTIDYPHT-AJZOCDQUSA-N
MW427.52 g/mol
LogP4.53
Rot. Bonds2

About [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone

[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone (PubChem CID 42633995) has the molecular formula C23H23F2N3OS and a molecular weight of 427.52 g/mol. Its IUPAC name is [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone
PubChem CID42633995
Molecular FormulaC23H23F2N3OS
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1)N1N=C(c2cc(F)ccc2F)SC12CCCc1ccccc12
InChIInChI=1S/C23H23F2N3OS/c24-16-10-11-19(25)17(14-16)21-27-28(22(29)20-9-3-4-13-26-20)23(30-21)12-5-7-15-6-1-2-8-18(15)23/h1-2,6,8,10-11,14,20,26H,3-5,7,9,12-13H2/t20-,23?/m0/s1
InChIKeyXRXRQTGTIDYPHT-AJZOCDQUSA-N
XLogP4.53
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-3-piperidin-2-ylpropan-1-one
CID 42635603
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-2,2,2-trifluoroethanone
CID 58274922
[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-(1-methylpiperidin-4-yl)methanone
CID 42634353
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)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-2-pyridin-3-ylethanone
CID 58274622
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,7'-5,6-dihydro-4H-1-benzothiophene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-piperidin-3-ylmethanone
CID 123924408
1-[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-2-hydroxypropan-1-one
CID 76751949
cyclopropyl-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone
CID 42635775
[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzothiophene]-3-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 143891222
1-[5-(2,5-difluorophenyl)-1'-methylidene-1'-oxospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;1-[5-(2,5-difluorophenyl)-1'-methylidenespiro[1,3,4-thiadiazole-2,4'-2,3-dihydrothiochromene]-3-yl]ethanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-[(2S)-piperidin-2-yl]methanone;[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-piperidin-3-ylmethanone
CID 123594174
1-[(2S)-5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58274940

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone?
The IUPAC name of [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone (CID 42633995) is [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone.
What is the SMILES notation for [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone?
The canonical SMILES for [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone is O=C([C@@H]1CCCCN1)N1N=C(c2cc(F)ccc2F)SC12CCCc1ccccc12.
What is the InChIKey of [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone?
The InChIKey is XRXRQTGTIDYPHT-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H23F2N3OS/c24-16-10-11-19(25)17(14-16)21-27-28(22(29)20-9-3-4-13-26-20)23(30-21)12-5-7-15-6-1-2-8-18(15)23/h1-2,6,8,10-11,14,20,26H,3-5,7,9,12-13H2/t20-,23?/m0/s1.
What are the key properties of [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone?
[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone has a molecular weight of 427.52 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydro-1H-naphthalene]-3-yl]-[(2S)-piperidin-2-yl]methanone is sourced from PubChem (CID 42633995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).