1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone

C22H16FN3O4S — CID 58025613

IUPAC1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16FN3O4S/c1-28-19-16(3-2-10-24-19)22-26(25-20(31-22)13-4-7-15(23)8-5-13)21(27)14-6-9-17-18(11-14)30-12-29-17/h2-11,22H,12H2,1H3
InChIKeyWPAZVPBFPSSSIR-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.21
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone

1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone (PubChem CID 58025613) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
PubChem CID58025613
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Name1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16FN3O4S/c1-28-19-16(3-2-10-24-19)22-26(25-20(31-22)13-4-7-15(23)8-5-13)21(27)14-6-9-17-18(11-14)30-12-29-17/h2-11,22H,12H2,1H3
InChIKeyWPAZVPBFPSSSIR-UHFFFAOYSA-N
XLogP4.21
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149278
[(2R)-5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 58025937
cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58025767
(5-fluoro-2-methylphenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58026027
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
CID 23648543
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149198
2-[2-[3-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetonitrile
CID 58025974
1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 67149467
1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one
CID 87287180
[5-(4-fluorophenyl)-2-(2-methoxy-3-propoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2-hydroxyphenyl)methanone
CID 67149480
(3-fluoro-2-hydroxyphenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149473

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone (CID 58025613) is 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone is COc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The InChIKey is WPAZVPBFPSSSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c1-28-19-16(3-2-10-24-19)22-26(25-20(31-22)13-4-7-15(23)8-5-13)21(27)14-6-9-17-18(11-14)30-12-29-17/h2-11,22H,12H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone has a molecular weight of 437.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone is sourced from PubChem (CID 58025613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).