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

C17H21N3O2S — CID 140595926

IUPAC2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate
SMILESO.c1ccc(-c2nnc(OC3C4CC5CC3CN(C5)C4)s2)cc1
InChIInChI=1S/C17H19N3OS.H2O/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13;/h1-5,11,13-15H,6-10H2;1H2
InChIKeyLKHHUSWMFPFSTI-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.10
Rot. Bonds3

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

2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate (PubChem CID 140595926) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate.

Molecular Properties

Compound Name2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate
PubChem CID140595926
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate
SMILESO.c1ccc(-c2nnc(OC3C4CC5CC3CN(C5)C4)s2)cc1
InChIInChI=1S/C17H19N3OS.H2O/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13;/h1-5,11,13-15H,6-10H2;1H2
InChIKeyLKHHUSWMFPFSTI-UHFFFAOYSA-N
XLogP2.10
TPSA69.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-phenyl-1,3,4-thiadiazole;hydrate?
The IUPAC name of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate (CID 140595926) is 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate.
What is the SMILES notation for 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate?
The canonical SMILES for 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate is O.c1ccc(-c2nnc(OC3C4CC5CC3CN(C5)C4)s2)cc1.
What is the InChIKey of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate?
The InChIKey is LKHHUSWMFPFSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS.H2O/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13;/h1-5,11,13-15H,6-10H2;1H2.
What are the key properties of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate?
2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate has a molecular weight of 331.44 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole;hydrate is sourced from PubChem (CID 140595926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).