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

C17H17N3OS — CID 19365822

IUPAC3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESC(#Cc1ccccc1)COc1nsnc1C1CN2CCC1C2
InChIInChI=1S/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2
InChIKeyYTPZYIBUXWNHIP-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.39
Rot. Bonds3

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

3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (PubChem CID 19365822) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
PubChem CID19365822
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESC(#Cc1ccccc1)COc1nsnc1C1CN2CCC1C2
InChIInChI=1S/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2
InChIKeyYTPZYIBUXWNHIP-UHFFFAOYSA-N
XLogP2.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.39
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-(3,5-difluorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
CID 11725107
3-(4-Azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(4-chlorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
CID 44303017
3-(4-Azatricyclo[2.2.1.02,6]heptan-1-yl)-4-[3-(3-chlorophenyl)prop-2-ynoxy]-1,2,5-thiadiazole
CID 44303018
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,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 57088082
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (CID 19365822) is 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is C(#Cc1ccccc1)COc1nsnc1C1CN2CCC1C2.
What is the InChIKey of 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The InChIKey is YTPZYIBUXWNHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)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-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole has a molecular weight of 311.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 19365822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).