3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole

C17H15ClFN3S2 — CID 19365789

IUPAC3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
SMILESFc1cc(Cl)cc(C#CCSc2nsnc2C2CN3CCC2C3)c1
InChIInChI=1S/C17H15ClFN3S2/c18-13-6-11(7-14(19)8-13)2-1-5-23-17-16(20-24-21-17)15-10-22-4-3-12(15)9-22/h6-8,12,15H,3-5,9-10H2
InChIKeyZSTRVBJZWAOFSO-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.89
Rot. Bonds3

About 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole

3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole (PubChem CID 19365789) has the molecular formula C17H15ClFN3S2 and a molecular weight of 379.91 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
PubChem CID19365789
Molecular FormulaC17H15ClFN3S2
Molecular Weight379.91 g/mol
Exact Mass379.04
IUPAC Name3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
SMILESFc1cc(Cl)cc(C#CCSc2nsnc2C2CN3CCC2C3)c1
InChIInChI=1S/C17H15ClFN3S2/c18-13-6-11(7-14(19)8-13)2-1-5-23-17-16(20-24-21-17)15-10-22-4-3-12(15)9-22/h6-8,12,15H,3-5,9-10H2
InChIKeyZSTRVBJZWAOFSO-UHFFFAOYSA-N
XLogP3.89
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.89
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[2.2.2]octan-3-yl)-4-[3-(3,5-dichlorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole
CID 19365837
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
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole
CID 100925167
3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
CID 91207868
4-[[4-(1-azabicyclo[3.2.1]octan-6-yl)-1,2,5-thiadiazol-3-yl]sulfanylmethyl]-N-sulfanylbenzamide
CID 57056966
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-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole
CID 44547194
3-[(5S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butyl-1,2,5-thiadiazole
CID 10444878
1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidine
CID 10381243
1-chloro-3-fluoro-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146002851
1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine
CID 10989934

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole (CID 19365789) is 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole is Fc1cc(Cl)cc(C#CCSc2nsnc2C2CN3CCC2C3)c1.
What is the InChIKey of 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole?
The InChIKey is ZSTRVBJZWAOFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3S2/c18-13-6-11(7-14(19)8-13)2-1-5-23-17-16(20-24-21-17)15-10-22-4-3-12(15)9-22/h6-8,12,15H,3-5,9-10H2.
What are the key properties of 3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole?
3-(1-azabicyclo[2.2.1]heptan-3-yl)-4-[3-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole has a molecular weight of 379.91 g/mol, XLogP of 3.89, 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-(3-chloro-5-fluorophenyl)prop-2-ynylsulfanyl]-1,2,5-thiadiazole is sourced from PubChem (CID 19365789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).