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

C14H13F2N3OS — CID 131702364

IUPAC2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCC2(CC1)CC2(F)F
InChIInChI=1S/C14H13F2N3OS/c15-14(16)8-13(14)3-5-19(6-4-13)12(20)9-1-2-10-11(7-9)18-21-17-10/h1-2,7H,3-6,8H2
InChIKeyAMRWHGVTOFHTAM-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.95
Rot. Bonds1

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

2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone (PubChem CID 131702364) has the molecular formula C14H13F2N3OS and a molecular weight of 309.34 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
PubChem CID131702364
Molecular FormulaC14H13F2N3OS
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCC2(CC1)CC2(F)F
InChIInChI=1S/C14H13F2N3OS/c15-14(16)8-13(14)3-5-19(6-4-13)12(20)9-1-2-10-11(7-9)18-21-17-10/h1-2,7H,3-6,8H2
InChIKeyAMRWHGVTOFHTAM-UHFFFAOYSA-N
XLogP2.95
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 131702366
(2-amino-4-pyridinyl)-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
CID 154852886
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 131704030
1'-(2,1,3-benzothiadiazole-5-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 71805919
2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 119102259
2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone
CID 110253410
[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 51894502
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336053
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 126851675
2,1,3-benzothiadiazol-5-yl-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630217
2,1,3-benzothiadiazol-5-yl-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 71809204

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone (CID 131702364) is 2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone is O=C(c1ccc2nsnc2c1)N1CCC2(CC1)CC2(F)F.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone?
The InChIKey is AMRWHGVTOFHTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3OS/c15-14(16)8-13(14)3-5-19(6-4-13)12(20)9-1-2-10-11(7-9)18-21-17-10/h1-2,7H,3-6,8H2.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone?
2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone has a molecular weight of 309.34 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone is sourced from PubChem (CID 131702364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).