3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

C17H16FN3S2 — CID 91207868

IUPAC3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2SCC#Cc2cccc(F)c2)C1
InChIInChI=1S/C17H16FN3S2/c1-21-9-3-7-14(12-21)16-17(20-23-19-16)22-10-4-6-13-5-2-8-15(18)11-13/h2,5,7-8,11H,3,9-10,12H2,1H3
InChIKeyBCXZGRDMEPIOBO-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.54
Rot. Bonds3

About 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 91207868) has the molecular formula C17H16FN3S2 and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID91207868
Molecular FormulaC17H16FN3S2
Molecular Weight345.47 g/mol
Exact Mass345.08
IUPAC Name3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2SCC#Cc2cccc(F)c2)C1
InChIInChI=1S/C17H16FN3S2/c1-21-9-3-7-14(12-21)16-17(20-23-19-16)22-10-4-6-13-5-2-8-15(18)11-13/h2,5,7-8,11H,3,9-10,12H2,1H3
InChIKeyBCXZGRDMEPIOBO-UHFFFAOYSA-N
XLogP3.54
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 91207868) is 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CN1CCC=C(c2nsnc2SCC#Cc2cccc(F)c2)C1.
What is the InChIKey of 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is BCXZGRDMEPIOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S2/c1-21-9-3-7-14(12-21)16-17(20-23-19-16)22-10-4-6-13-5-2-8-15(18)11-13/h2,5,7-8,11H,3,9-10,12H2,1H3.
What are the key properties of 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 345.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluorophenyl)prop-2-ynylsulfanyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 91207868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).