3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole

C18H17Cl2N3S2 — CID 19365837

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
SMILESClc1cc(Cl)cc(C#CCSc2nsnc2C2CN3CCC2CC3)c1
InChIInChI=1S/C18H17Cl2N3S2/c19-14-8-12(9-15(20)10-14)2-1-7-24-18-17(21-25-22-18)16-11-23-5-3-13(16)4-6-23/h8-10,13,16H,3-7,11H2
InChIKeyZRFYBKXOHVIESQ-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.80
Rot. Bonds3

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole

3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole (PubChem CID 19365837) has the molecular formula C18H17Cl2N3S2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
PubChem CID19365837
Molecular FormulaC18H17Cl2N3S2
Molecular Weight410.40 g/mol
Exact Mass409.02
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
SMILESClc1cc(Cl)cc(C#CCSc2nsnc2C2CN3CCC2CC3)c1
InChIInChI=1S/C18H17Cl2N3S2/c19-14-8-12(9-15(20)10-14)2-1-7-24-18-17(21-25-22-18)16-11-23-5-3-13(16)4-6-23/h8-10,13,16H,3-7,11H2
InChIKeyZRFYBKXOHVIESQ-UHFFFAOYSA-N
XLogP4.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.80
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

3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
CID 19365789
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-[(5R,6R)-1-azabicyclo[3.2.1]octan-6-yl]-4-ethylsulfanyl-1,2,5-thiadiazole
CID 10736306
4-[[4-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-1,2,5-thiadiazol-3-yl]sulfanylmethyl]benzonitrile
CID 10291116
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole
CID 44547194
3-(3-chloropyrazin-2-yl)-1-azabicyclo[2.2.2]octane
CID 10036553
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole
CID 100925167
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexan-2-yloxy-1,2,5-thiadiazole
CID 19784326
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole
CID 44546721
bis[2-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]ethyl] oxalate
CID 57206230
3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 70194916
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[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole (CID 19365837) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole is Clc1cc(Cl)cc(C#CCSc2nsnc2C2CN3CCC2CC3)c1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole?
The InChIKey is ZRFYBKXOHVIESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3S2/c19-14-8-12(9-15(20)10-14)2-1-7-24-18-17(21-25-22-18)16-11-23-5-3-13(16)4-6-23/h8-10,13,16H,3-7,11H2.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole?
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole has a molecular weight of 410.40 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole is sourced from PubChem (CID 19365837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).