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

C18H19N3OS2 — CID 66908971

IUPAC2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc4sccc4c3)s1)C2
InChIInChI=1S/C18H19N3OS2/c1-21-13-3-4-14(21)10-15(9-13)22-18-20-19-17(24-18)12-2-5-16-11(8-12)6-7-23-16/h2,5-8,13-15H,3-4,9-10H2,1H3
InChIKeyUMQAKVRTXFOSTQ-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.42
Rot. Bonds3

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

2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole (PubChem CID 66908971) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
PubChem CID66908971
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole
SMILESCN1C2CCC1CC(Oc1nnc(-c3ccc4sccc4c3)s1)C2
InChIInChI=1S/C18H19N3OS2/c1-21-13-3-4-14(21)10-15(9-13)22-18-20-19-17(24-18)12-2-5-16-11(8-12)6-7-23-16/h2,5-8,13-15H,3-4,9-10H2,1H3
InChIKeyUMQAKVRTXFOSTQ-UHFFFAOYSA-N
XLogP4.42
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
The IUPAC name of 2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole (CID 66908971) is 2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole is CN1C2CCC1CC(Oc1nnc(-c3ccc4sccc4c3)s1)C2.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
The InChIKey is UMQAKVRTXFOSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-21-13-3-4-14(21)10-15(9-13)22-18-20-19-17(24-18)12-2-5-16-11(8-12)6-7-23-16/h2,5-8,13-15H,3-4,9-10H2,1H3.
What are the key properties of 2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole?
2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole has a molecular weight of 357.50 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazole is sourced from PubChem (CID 66908971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).