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

C21H22FN3O2S — CID 58025767

IUPACcyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)C1CCCCC1
InChIInChI=1S/C21H22FN3O2S/c1-27-18-17(8-5-13-23-18)21-25(20(26)15-6-3-2-4-7-15)24-19(28-21)14-9-11-16(22)12-10-14/h5,8-13,15,21H,2-4,6-7H2,1H3
InChIKeyWSISZXISBWNNNT-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.75
Rot. Bonds4

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

cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone (PubChem CID 58025767) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
PubChem CID58025767
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Namecyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
SMILESCOc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)C1CCCCC1
InChIInChI=1S/C21H22FN3O2S/c1-27-18-17(8-5-13-23-18)21-25(20(26)15-6-3-2-4-7-15)24-19(28-21)14-9-11-16(22)12-10-14/h5,8-13,15,21H,2-4,6-7H2,1H3
InChIKeyWSISZXISBWNNNT-UHFFFAOYSA-N
XLogP4.75
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
1,3-benzodioxol-5-yl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58025613
(5-fluoro-2-methylphenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58026027
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149399
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
(2,3-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]methanone
CID 58025741
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
CID 23648543
[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3-thiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 58025612
[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 87287161
[5-(4-fluorophenyl)-2-(2-methoxy-3-propoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2-hydroxyphenyl)methanone
CID 67149480
(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149343

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The IUPAC name of cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone (CID 58025767) is cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone.
What is the SMILES notation for cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The canonical SMILES for cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone is COc1ncccc1C1SC(c2ccc(F)cc2)=NN1C(=O)C1CCCCC1.
What is the InChIKey of cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
The InChIKey is WSISZXISBWNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-27-18-17(8-5-13-23-18)21-25(20(26)15-6-3-2-4-7-15)24-19(28-21)14-9-11-16(22)12-10-14/h5,8-13,15,21H,2-4,6-7H2,1H3.
What are the key properties of cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone?
cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone has a molecular weight of 399.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone is sourced from PubChem (CID 58025767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).