2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole

C14H12F4N2S — CID 172905749

IUPAC2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole
SMILESFc1cc(F)c2nc(N3CCCC4(C3)CC4(F)F)sc2c1
InChIInChI=1S/C14H12F4N2S/c15-8-4-9(16)11-10(5-8)21-12(19-11)20-3-1-2-13(7-20)6-14(13,17)18/h4-5H,1-3,6-7H2
InChIKeyHEBOKBUCJFFMKC-UHFFFAOYSA-N
MW316.32 g/mol
LogP4.20
Rot. Bonds1

About 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole

2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole (PubChem CID 172905749) has the molecular formula C14H12F4N2S and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole
PubChem CID172905749
Molecular FormulaC14H12F4N2S
Molecular Weight316.32 g/mol
Exact Mass316.07
IUPAC Name2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole
SMILESFc1cc(F)c2nc(N3CCCC4(C3)CC4(F)F)sc2c1
InChIInChI=1S/C14H12F4N2S/c15-8-4-9(16)11-10(5-8)21-12(19-11)20-3-1-2-13(7-20)6-14(13,17)18/h4-5H,1-3,6-7H2
InChIKeyHEBOKBUCJFFMKC-UHFFFAOYSA-N
XLogP4.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole with MolForge

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Related Compounds

4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 16941739
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941666
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 155799244
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476
4-[1-(4,6-difluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691424
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640
4,6-difluoro-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941693
N-[[1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-fluoropiperidin-4-yl]methyl]oxolane-3-carboxamide
CID 165433346
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172898649
2-chloro-4,6-difluoro-1,3-benzothiazole
CID 2049883
N-[1-(4,6-difluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrazine-2-carboxamide
CID 175650947

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole?
The IUPAC name of 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole (CID 172905749) is 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole?
The canonical SMILES for 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole is Fc1cc(F)c2nc(N3CCCC4(C3)CC4(F)F)sc2c1.
What is the InChIKey of 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole?
The InChIKey is HEBOKBUCJFFMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2S/c15-8-4-9(16)11-10(5-8)21-12(19-11)20-3-1-2-13(7-20)6-14(13,17)18/h4-5H,1-3,6-7H2.
What are the key properties of 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole?
2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole has a molecular weight of 316.32 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)-4,6-difluoro-1,3-benzothiazole is sourced from PubChem (CID 172905749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).