2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole

C16H17ClFN3OS — CID 66909001

IUPAC2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc(F)c(Cl)c3)s1)C2
InChIInChI=1S/C16H17ClFN3OS/c1-21-10-3-4-11(21)8-12(7-10)22-16-20-19-15(23-16)9-2-5-14(18)13(17)6-9/h2,5-6,10-12H,3-4,7-8H2,1H3
InChIKeySGVYQXCKWRRCDB-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.00
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole

2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole (PubChem CID 66909001) has the molecular formula C16H17ClFN3OS and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
PubChem CID66909001
Molecular FormulaC16H17ClFN3OS
Molecular Weight353.85 g/mol
Exact Mass353.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc(F)c(Cl)c3)s1)C2
InChIInChI=1S/C16H17ClFN3OS/c1-21-10-3-4-11(21)8-12(7-10)22-16-20-19-15(23-16)9-2-5-14(18)13(17)6-9/h2,5-6,10-12H,3-4,7-8H2,1H3
InChIKeySGVYQXCKWRRCDB-UHFFFAOYSA-N
XLogP4.00
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
CID 66908980
2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
CID 66908971
(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 66908959
(E)-but-2-enedioic acid;2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
CID 67153023
2-cyclopropyl-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
CID 126954273
(1S,5R)-3-(4-chloro-3-fluorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 68861426
N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 82878882
2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80502983
(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 11616396
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 82877116
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484
(1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride
CID 68959767

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole (CID 66909001) is 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole is CN1C2CCC1CC(Oc1nnc(-c3ccc(F)c(Cl)c3)s1)C2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
The InChIKey is SGVYQXCKWRRCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3OS/c1-21-10-3-4-11(21)8-12(7-10)22-16-20-19-15(23-16)9-2-5-14(18)13(17)6-9/h2,5-6,10-12H,3-4,7-8H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole has a molecular weight of 353.85 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole is sourced from PubChem (CID 66909001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).