3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole

C21H25N3O3S — CID 22730935

IUPAC3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole
SMILESCOc1cccc(C#CC(Oc2nsnc2OC2CN3CCC2C3)C(C)C)c1
InChIInChI=1S/C21H25N3O3S/c1-14(2)18(8-7-15-5-4-6-17(11-15)25-3)26-20-21(23-28-22-20)27-19-13-24-10-9-16(19)12-24/h4-6,11,14,16,18-19H,9-10,12-13H2,1-3H3
InChIKeyFONKKUDJJNZPOM-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.08
Rot. Bonds6

About 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole

3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole (PubChem CID 22730935) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole
PubChem CID22730935
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole
SMILESCOc1cccc(C#CC(Oc2nsnc2OC2CN3CCC2C3)C(C)C)c1
InChIInChI=1S/C21H25N3O3S/c1-14(2)18(8-7-15-5-4-6-17(11-15)25-3)26-20-21(23-28-22-20)27-19-13-24-10-9-16(19)12-24/h4-6,11,14,16,18-19H,9-10,12-13H2,1-3H3
InChIKeyFONKKUDJJNZPOM-UHFFFAOYSA-N
XLogP3.08
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3'-[[4-[1-(3-methoxyphenyl)pent-1-yn-3-yloxy]-1,2,5-thiadiazol-3-yl]oxy]spiro[1,3-dioxolane-2,2'-1-azabicyclo[2.2.1]heptane]-4,5-dione
CID 139835305
3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 70194916
(E)-1-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-N-[3-(3-methoxyphenyl)prop-2-ynoxy]methanimine
CID 11737691
1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate
CID 175105008
4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline
CID 130370318
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
CID 10686503
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
N-[1-(3-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195069
4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-1-methylimidazo[4,5-c]pyridine
CID 19694172
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide
CID 21083395
N,N-diethyl-3-(3-methoxyphenyl)prop-2-yn-1-amine
CID 11586570
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10154517

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole?
The IUPAC name of 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) is 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole is COc1cccc(C#CC(Oc2nsnc2OC2CN3CCC2C3)C(C)C)c1.
What is the InChIKey of 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole?
The InChIKey is FONKKUDJJNZPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(2)18(8-7-15-5-4-6-17(11-15)25-3)26-20-21(23-28-22-20)27-19-13-24-10-9-16(19)12-24/h4-6,11,14,16,18-19H,9-10,12-13H2,1-3H3.
What are the key properties of 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole?
3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole has a molecular weight of 399.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-[1-(3-methoxyphenyl)-4-methylpent-1-yn-3-yl]oxy-1,2,5-thiadiazole is sourced from PubChem (CID 22730935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).