2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole

C17H19N3O2S — CID 24987494

IUPAC2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole
SMILESc1ccc(Oc2nnc(OC3C4CC5CC3CN(C5)C4)s2)cc1
InChIInChI=1S/C17H19N3O2S/c1-2-4-14(5-3-1)21-16-18-19-17(23-16)22-15-12-6-11-7-13(15)10-20(8-11)9-12/h1-5,11-13,15H,6-10H2
InChIKeyHCJBLNBMNSPYAQ-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.05
Rot. Bonds4

About 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole

2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole (PubChem CID 24987494) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole
PubChem CID24987494
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole
SMILESc1ccc(Oc2nnc(OC3C4CC5CC3CN(C5)C4)s2)cc1
InChIInChI=1S/C17H19N3O2S/c1-2-4-14(5-3-1)21-16-18-19-17(23-16)22-15-12-6-11-7-13(15)10-20(8-11)9-12/h1-5,11-13,15H,6-10H2
InChIKeyHCJBLNBMNSPYAQ-UHFFFAOYSA-N
XLogP3.05
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole?
The IUPAC name of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole (CID 24987494) is 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole is c1ccc(Oc2nnc(OC3C4CC5CC3CN(C5)C4)s2)cc1.
What is the InChIKey of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole?
The InChIKey is HCJBLNBMNSPYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-4-14(5-3-1)21-16-18-19-17(23-16)22-15-12-6-11-7-13(15)10-20(8-11)9-12/h1-5,11-13,15H,6-10H2.
What are the key properties of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole?
2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole has a molecular weight of 329.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenoxy-1,3,4-thiadiazole is sourced from PubChem (CID 24987494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).