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

C21H21F2N3O2S — CID 58274649

IUPAC1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C21H21F2N3O2S/c1-24-11-4-7-19(27)26-21(10-12-28-18-6-3-2-5-16(18)21)29-20(25-26)15-13-14(22)8-9-17(15)23/h2-3,5-6,8-9,13,24H,4,7,10-12H2,1H3
InChIKeyKSHNRZSDLOVYHT-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.84
Rot. Bonds5

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

1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-1-one (PubChem CID 58274649) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-1-one
PubChem CID58274649
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C21H21F2N3O2S/c1-24-11-4-7-19(27)26-21(10-12-28-18-6-3-2-5-16(18)21)29-20(25-26)15-13-14(22)8-9-17(15)23/h2-3,5-6,8-9,13,24H,4,7,10-12H2,1H3
InChIKeyKSHNRZSDLOVYHT-UHFFFAOYSA-N
XLogP3.84
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(methylamino)butan-1-one?
The IUPAC name of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-1-one (CID 58274649) is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-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-(methylamino)butan-1-one?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-1-one is CNCCCC(=O)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-(methylamino)butan-1-one?
The InChIKey is KSHNRZSDLOVYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-24-11-4-7-19(27)26-21(10-12-28-18-6-3-2-5-16(18)21)29-20(25-26)15-13-14(22)8-9-17(15)23/h2-3,5-6,8-9,13,24H,4,7,10-12H2,1H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-1-one?
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(methylamino)butan-1-one has a molecular weight of 417.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 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-(methylamino)butan-1-one is sourced from PubChem (CID 58274649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).