4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane

C17H20FN3O2S — CID 75521245

IUPAC4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESFc1ccc(Cc2nnc(N3CCOC4(CCOCC4)C3)s2)cc1
InChIInChI=1S/C17H20FN3O2S/c18-14-3-1-13(2-4-14)11-15-19-20-16(24-15)21-7-10-23-17(12-21)5-8-22-9-6-17/h1-4H,5-12H2
InChIKeyKVKAOWLYHNQIAM-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.65
Rot. Bonds3

About 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane

4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 75521245) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID75521245
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESFc1ccc(Cc2nnc(N3CCOC4(CCOCC4)C3)s2)cc1
InChIInChI=1S/C17H20FN3O2S/c18-14-3-1-13(2-4-14)11-15-19-20-16(24-15)21-7-10-23-17(12-21)5-8-22-9-6-17/h1-4H,5-12H2
InChIKeyKVKAOWLYHNQIAM-UHFFFAOYSA-N
XLogP2.65
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane (CID 75521245) is 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane is Fc1ccc(Cc2nnc(N3CCOC4(CCOCC4)C3)s2)cc1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is KVKAOWLYHNQIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c18-14-3-1-13(2-4-14)11-15-19-20-16(24-15)21-7-10-23-17(12-21)5-8-22-9-6-17/h1-4H,5-12H2.
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane?
4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 349.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 75521245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).