1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone

C32H33FN2O3S — CID 67149443

IUPAC1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone
SMILESCOc1c(CCc2cccc(C(C)=O)c2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)C1CCCCC1
InChIInChI=1S/C32H33FN2O3S/c1-21(36)26-12-6-8-22(20-26)14-15-23-11-7-13-28(29(23)38-2)32-35(31(37)25-9-4-3-5-10-25)34-30(39-32)24-16-18-27(33)19-17-24/h6-8,11-13,16-20,25,32H,3-5,9-10,14-15H2,1-2H3
InChIKeyVKOSXKRSGJSRNN-UHFFFAOYSA-N
MW544.69 g/mol
LogP7.34
Rot. Bonds8

About 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone

1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone (PubChem CID 67149443) has the molecular formula C32H33FN2O3S and a molecular weight of 544.69 g/mol. Its IUPAC name is 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone
PubChem CID67149443
Molecular FormulaC32H33FN2O3S
Molecular Weight544.69 g/mol
Exact Mass544.22
IUPAC Name1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone
SMILESCOc1c(CCc2cccc(C(C)=O)c2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)C1CCCCC1
InChIInChI=1S/C32H33FN2O3S/c1-21(36)26-12-6-8-22(20-26)14-15-23-11-7-13-28(29(23)38-2)32-35(31(37)25-9-4-3-5-10-25)34-30(39-32)24-16-18-27(33)19-17-24/h6-8,11-13,16-20,25,32H,3-5,9-10,14-15H2,1-2H3
InChIKeyVKOSXKRSGJSRNN-UHFFFAOYSA-N
XLogP7.34
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58025767
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149319
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
3-[[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149158
3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149267
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
CID 23648543
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
2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
CID 67149249
[2-[3-[[4-(1-aminoethenyl)phenyl]methoxy]-2-methoxyphenyl]-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone;(2,6-difluoro-4-methoxyphenyl)-[2-[2-(difluoromethoxy)phenyl]-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone;1-[3-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 159288991
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone (CID 67149443) is 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone is COc1c(CCc2cccc(C(C)=O)c2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)C1CCCCC1.
What is the InChIKey of 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone?
The InChIKey is VKOSXKRSGJSRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O3S/c1-21(36)26-12-6-8-22(20-26)14-15-23-11-7-13-28(29(23)38-2)32-35(31(37)25-9-4-3-5-10-25)34-30(39-32)24-16-18-27(33)19-17-24/h6-8,11-13,16-20,25,32H,3-5,9-10,14-15H2,1-2H3.
What are the key properties of 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone?
1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone has a molecular weight of 544.69 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-[3-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenyl]ethyl]phenyl]ethanone is sourced from PubChem (CID 67149443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).