3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole

C18H19N3OS — CID 57088082

IUPAC3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESC(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CCC[C@@H]1C2
InChIInChI=1S/C18H19N3OS/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2/t15-,16-/m1/s1
InChIKeyLQHGTGMQNZDTCG-HZPDHXFCSA-N
MW325.44 g/mol
LogP2.78
Rot. Bonds3

About 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole

3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (PubChem CID 57088082) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
PubChem CID57088082
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESC(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CCC[C@@H]1C2
InChIInChI=1S/C18H19N3OS/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2/t15-,16-/m1/s1
InChIKeyLQHGTGMQNZDTCG-HZPDHXFCSA-N
XLogP2.78
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nnc 11-1314
CID 10426487
(1R,5R,6R)-6-[4-(3-Phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1-aza-bicyclo[3.2.1]octane
CID 44330081
(R)-3-[4-(3-Phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1-aza-bicyclo[2.2.1]heptane
CID 44329977
3-(4-Azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(4-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
CID 44303019
3-(4-Azatricyclo[2.2.1.02,6]heptan-1-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 44303286
(1R,5R,6S)-6-[4-(3-Phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1-aza-bicyclo[3.2.1]octane
CID 44330080
3-[(5S,6R)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 57230548
3-(4-Azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-fluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
CID 10019339
1-Methyl-5-[4-(3-phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1,2,3,6-tetrahydro-pyridine
CID 10686494
3-[4-(3-Phenyl-prop-2-ynyloxy)-[1,2,5]thiadiazol-3-yl]-1-aza-bicyclo[2.2.1]heptane
CID 11120503
3-[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 49799920
3-(1-Azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 19365822

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (CID 57088082) is 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is C(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CCC[C@@H]1C2.
What is the InChIKey of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The InChIKey is LQHGTGMQNZDTCG-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2/t15-,16-/m1/s1.
What are the key properties of 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole has a molecular weight of 325.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 57088082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).