3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole

C17H17N3O2S — CID 70194916

IUPAC3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESC(#Cc1ccccc1)COc1nsnc1OC1CN2CCC1C2
InChIInChI=1S/C17H17N3O2S/c1-2-5-13(6-3-1)7-4-10-21-16-17(19-23-18-16)22-15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2
InChIKeyPRTVNMWYESPEBQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.05
Rot. Bonds4

About 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole

3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (PubChem CID 70194916) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
PubChem CID70194916
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESC(#Cc1ccccc1)COc1nsnc1OC1CN2CCC1C2
InChIInChI=1S/C17H17N3O2S/c1-2-5-13(6-3-1)7-4-10-21-16-17(19-23-18-16)22-15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2
InChIKeyPRTVNMWYESPEBQ-UHFFFAOYSA-N
XLogP2.05
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
CID 10686503
3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole
CID 22730935
3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 11500479
(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 24776034
3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-[3-(3-bromo-5-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
CID 18396906
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole
CID 10758615
N-(3-phenylprop-2-ynyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 55060471
3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole
CID 10334263
(3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane
CID 24833899
4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-1-methylimidazo[4,5-c]pyridine
CID 19694172
(E)-but-2-enedioic acid;(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 160521461
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(3-phenoxyphenyl)methoxy]-1,2,5-thiadiazole
CID 10178691

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (CID 70194916) is 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is C(#Cc1ccccc1)COc1nsnc1OC1CN2CCC1C2.
What is the InChIKey of 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The InChIKey is PRTVNMWYESPEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-2-5-13(6-3-1)7-4-10-21-16-17(19-23-18-16)22-15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2.
What are the key properties of 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole has a molecular weight of 327.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 70194916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).