3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione

C20H15F3N6O2S — CID 171068504

IUPAC3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione
SMILESFc1cc(-c2nnc(C(F)F)o2)cnc1Cn1nc(-c2ccc3c(c2)CCNC3)oc1=S
InChIInChI=1S/C20H15F3N6O2S/c21-14-6-13(17-26-27-19(30-17)16(22)23)8-25-15(14)9-29-20(32)31-18(28-29)11-1-2-12-7-24-4-3-10(12)5-11/h1-2,5-6,8,16,24H,3-4,7,9H2
InChIKeyAFTTZACYHWMIRH-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.09
Rot. Bonds5

About 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 171068504) has the molecular formula C20H15F3N6O2S and a molecular weight of 460.44 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione
PubChem CID171068504
Molecular FormulaC20H15F3N6O2S
Molecular Weight460.44 g/mol
Exact Mass460.09
IUPAC Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione
SMILESFc1cc(-c2nnc(C(F)F)o2)cnc1Cn1nc(-c2ccc3c(c2)CCNC3)oc1=S
InChIInChI=1S/C20H15F3N6O2S/c21-14-6-13(17-26-27-19(30-17)16(22)23)8-25-15(14)9-29-20(32)31-18(28-29)11-1-2-12-7-24-4-3-10(12)5-11/h1-2,5-6,8,16,24H,3-4,7,9H2
InChIKeyAFTTZACYHWMIRH-UHFFFAOYSA-N
XLogP4.09
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione 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-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione (CID 171068504) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione is Fc1cc(-c2nnc(C(F)F)o2)cnc1Cn1nc(-c2ccc3c(c2)CCNC3)oc1=S.
What is the InChIKey of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is AFTTZACYHWMIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2S/c21-14-6-13(17-26-27-19(30-17)16(22)23)8-25-15(14)9-29-20(32)31-18(28-29)11-1-2-12-7-24-4-3-10(12)5-11/h1-2,5-6,8,16,24H,3-4,7,9H2.
What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione?
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 460.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 171068504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).