[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

C20H21F2N3OS2 — CID 143891222

IUPAC[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
SMILESO=C([C@@H]1CCCN1)N1N=C(c2cc(F)ccc2F)SC12CCCC1SC=CC12
InChIInChI=1S/C20H21F2N3OS2/c21-12-5-6-15(22)13(11-12)18-24-25(19(26)16-3-2-9-23-16)20(28-18)8-1-4-17-14(20)7-10-27-17/h5-7,10-11,14,16-17,23H,1-4,8-9H2/t14?,16-,17?,20?/m0/s1
InChIKeyYNGLECFGOUWSHQ-JOELBRMTSA-N
MW421.54 g/mol
LogP4.08
Rot. Bonds2

About [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

[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 (PubChem CID 143891222) has the molecular formula C20H21F2N3OS2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143891222
Molecular FormulaC20H21F2N3OS2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name[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
SMILESO=C([C@@H]1CCCN1)N1N=C(c2cc(F)ccc2F)SC12CCCC1SC=CC12
InChIInChI=1S/C20H21F2N3OS2/c21-12-5-6-15(22)13(11-12)18-24-25(19(26)16-3-2-9-23-16)20(28-18)8-1-4-17-14(20)7-10-27-17/h5-7,10-11,14,16-17,23H,1-4,8-9H2/t14?,16-,17?,20?/m0/s1
InChIKeyYNGLECFGOUWSHQ-JOELBRMTSA-N
XLogP4.08
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
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-2,7'-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
[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)-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-[(3R)-5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]ethanone
CID 58274814
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
(6-fluoro-2,3-dihydroindol-1-yl)-pyrrolidin-2-ylmethanone
CID 113235710
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
cyclopropyl-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]methanone
CID 42635775
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'-5,6,7,7a-tetrahydro-3aH-1-benzothiophene]-3-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C([C@@H]1CCCN1)N1N=C(c2cc(F)ccc2F)SC12CCCC1SC=CC12.
What is the InChIKey of [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?
The InChIKey is YNGLECFGOUWSHQ-JOELBRMTSA-N. The full InChI is InChI=1S/C20H21F2N3OS2/c21-12-5-6-15(22)13(11-12)18-24-25(19(26)16-3-2-9-23-16)20(28-18)8-1-4-17-14(20)7-10-27-17/h5-7,10-11,14,16-17,23H,1-4,8-9H2/t14?,16-,17?,20?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 421.54 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 143891222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).