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

C16H18ClN3OS — CID 66908980

IUPAC2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc(Cl)cc3)s1)C2
InChIInChI=1S/C16H18ClN3OS/c1-20-12-6-7-13(20)9-14(8-12)21-16-19-18-15(22-16)10-2-4-11(17)5-3-10/h2-5,12-14H,6-9H2,1H3
InChIKeyFIHGSTZNQVMRIB-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.86
Rot. Bonds3

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

2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole (PubChem CID 66908980) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
PubChem CID66908980
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc(Cl)cc3)s1)C2
InChIInChI=1S/C16H18ClN3OS/c1-20-12-6-7-13(20)9-14(8-12)21-16-19-18-15(22-16)10-2-4-11(17)5-3-10/h2-5,12-14H,6-9H2,1H3
InChIKeyFIHGSTZNQVMRIB-UHFFFAOYSA-N
XLogP3.86
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole (CID 66908980) is 2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole is CN1C2CCC1CC(Oc1nnc(-c3ccc(Cl)cc3)s1)C2.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
The InChIKey is FIHGSTZNQVMRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-20-12-6-7-13(20)9-14(8-12)21-16-19-18-15(22-16)10-2-4-11(17)5-3-10/h2-5,12-14H,6-9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole has a molecular weight of 335.86 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole is sourced from PubChem (CID 66908980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).