8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane

C16H18F2N4OS — CID 166304093

IUPAC8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESFc1cc(F)cc(-c2nsc(N3CCCC4(CNCCO4)C3)n2)c1
InChIInChI=1S/C16H18F2N4OS/c17-12-6-11(7-13(18)8-12)14-20-15(24-21-14)22-4-1-2-16(10-22)9-19-3-5-23-16/h6-8,19H,1-5,9-10H2
InChIKeyZUJZPVVFQMKKPE-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.44
Rot. Bonds2

About 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane

8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 166304093) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID166304093
Molecular FormulaC16H18F2N4OS
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC Name8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESFc1cc(F)cc(-c2nsc(N3CCCC4(CNCCO4)C3)n2)c1
InChIInChI=1S/C16H18F2N4OS/c17-12-6-11(7-13(18)8-12)14-20-15(24-21-14)22-4-1-2-16(10-22)9-19-3-5-23-16/h6-8,19H,1-5,9-10H2
InChIKeyZUJZPVVFQMKKPE-UHFFFAOYSA-N
XLogP2.44
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane (CID 166304093) is 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane is Fc1cc(F)cc(-c2nsc(N3CCCC4(CNCCO4)C3)n2)c1.
What is the InChIKey of 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is ZUJZPVVFQMKKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4OS/c17-12-6-11(7-13(18)8-12)14-20-15(24-21-14)22-4-1-2-16(10-22)9-19-3-5-23-16/h6-8,19H,1-5,9-10H2.
What are the key properties of 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane?
8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 352.41 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3,5-difluorophenyl)-1,2,4-thiadiazol-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 166304093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).