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

C22H23F2N3O2S — CID 58274709

IUPAC1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C22H23F2N3O2S/c1-26(2)12-5-8-20(28)27-22(11-13-29-19-7-4-3-6-17(19)22)30-21(25-27)16-14-15(23)9-10-18(16)24/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3
InChIKeyCIJIDZKZWPURHK-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.18
Rot. Bonds5

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

1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(dimethylamino)butan-1-one (PubChem CID 58274709) has the molecular formula C22H23F2N3O2S and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(dimethylamino)butan-1-one
PubChem CID58274709
Molecular FormulaC22H23F2N3O2S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C22H23F2N3O2S/c1-26(2)12-5-8-20(28)27-22(11-13-29-19-7-4-3-6-17(19)22)30-21(25-27)16-14-15(23)9-10-18(16)24/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3
InChIKeyCIJIDZKZWPURHK-UHFFFAOYSA-N
XLogP4.18
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(dimethylamino)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-(dimethylamino)butan-1-one (CID 58274709) is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)butan-1-one is CN(C)CCCC(=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-(dimethylamino)butan-1-one?
The InChIKey is CIJIDZKZWPURHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2S/c1-26(2)12-5-8-20(28)27-22(11-13-29-19-7-4-3-6-17(19)22)30-21(25-27)16-14-15(23)9-10-18(16)24/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(dimethylamino)butan-1-one?
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-4-(dimethylamino)butan-1-one has a molecular weight of 431.51 g/mol, XLogP of 4.18, 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-(dimethylamino)butan-1-one is sourced from PubChem (CID 58274709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).