[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone

C22H15F4N3O3S — CID 67149198

IUPAC[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
SMILESCOc1ccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c(OC)n1
InChIInChI=1S/C22H15F4N3O3S/c1-31-17-8-7-14(19(27-17)32-2)22-29(21(30)18-15(25)9-13(24)10-16(18)26)28-20(33-22)11-3-5-12(23)6-4-11/h3-10,22H,1-2H3
InChIKeyNIOJYYGHZLVBHB-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.90
Rot. Bonds5

About [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone

[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone (PubChem CID 67149198) has the molecular formula C22H15F4N3O3S and a molecular weight of 477.44 g/mol. Its IUPAC name is [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
PubChem CID67149198
Molecular FormulaC22H15F4N3O3S
Molecular Weight477.44 g/mol
Exact Mass477.08
IUPAC Name[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
SMILESCOc1ccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c(OC)n1
InChIInChI=1S/C22H15F4N3O3S/c1-31-17-8-7-14(19(27-17)32-2)22-29(21(30)18-15(25)9-13(24)10-16(18)26)28-20(33-22)11-3-5-12(23)6-4-11/h3-10,22H,1-2H3
InChIKeyNIOJYYGHZLVBHB-UHFFFAOYSA-N
XLogP4.90
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 58025937
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67279624
[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate
CID 58025899
2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
CID 67278887
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
(3-fluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149278
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
(3-fluoro-2-hydroxyphenyl)-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149343
N-(1,3-dioxolan-2-ylmethyl)-2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]acetamide
CID 67149297
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-pyrimidin-4-ylacetamide
CID 58025866

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
The IUPAC name of [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone (CID 67149198) is [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone.
What is the SMILES notation for [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
The canonical SMILES for [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone is COc1ccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c(OC)n1.
What is the InChIKey of [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
The InChIKey is NIOJYYGHZLVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O3S/c1-31-17-8-7-14(19(27-17)32-2)22-29(21(30)18-15(25)9-13(24)10-16(18)26)28-20(33-22)11-3-5-12(23)6-4-11/h3-10,22H,1-2H3.
What are the key properties of [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone?
[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone has a molecular weight of 477.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone is sourced from PubChem (CID 67149198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).