2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole

C23H26F4N4OS2 — CID 158162915

IUPAC2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole
SMILESCCCOC1(C(F)(F)F)CCN(c2nc(-n3cc(-c4cccc(F)c4)c(C)n3)sc2SC)CC1
InChIInChI=1S/C23H26F4N4OS2/c1-4-12-32-22(23(25,26)27)8-10-30(11-9-22)19-20(33-3)34-21(28-19)31-14-18(15(2)29-31)16-6-5-7-17(24)13-16/h5-7,13-14H,4,8-12H2,1-3H3
InChIKeyCPELXRYNPNLLOG-UHFFFAOYSA-N
MW514.61 g/mol
LogP6.49
Rot. Bonds7

About 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole

2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole (PubChem CID 158162915) has the molecular formula C23H26F4N4OS2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole
PubChem CID158162915
Molecular FormulaC23H26F4N4OS2
Molecular Weight514.61 g/mol
Exact Mass514.15
IUPAC Name2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole
SMILESCCCOC1(C(F)(F)F)CCN(c2nc(-n3cc(-c4cccc(F)c4)c(C)n3)sc2SC)CC1
InChIInChI=1S/C23H26F4N4OS2/c1-4-12-32-22(23(25,26)27)8-10-30(11-9-22)19-20(33-3)34-21(28-19)31-14-18(15(2)29-31)16-6-5-7-17(24)13-16/h5-7,13-14H,4,8-12H2,1-3H3
InChIKeyCPELXRYNPNLLOG-UHFFFAOYSA-N
XLogP6.49
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole
CID 167387171
carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
CID 159474567
carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
CID 160878637
4-(3,4-dichlorophenyl)-2-[4-(3-ethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 162056707
2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 140936307
N-[6-(3-fluorophenyl)-2-piperidin-1-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]butanamide
CID 53206366
3-(3-fluorophenyl)-2-methoxy-6-methylpyridine
CID 46312939
4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 50825416
1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 50825689
carbon dioxide;2-[4-(2,6-dimethyl-4-pyridinyl)-3-methylpyrazol-1-yl]-4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 160550815
N-[[3-(3-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79492167
N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50829765

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole (CID 158162915) is 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole is CCCOC1(C(F)(F)F)CCN(c2nc(-n3cc(-c4cccc(F)c4)c(C)n3)sc2SC)CC1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole?
The InChIKey is CPELXRYNPNLLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4OS2/c1-4-12-32-22(23(25,26)27)8-10-30(11-9-22)19-20(33-3)34-21(28-19)31-14-18(15(2)29-31)16-6-5-7-17(24)13-16/h5-7,13-14H,4,8-12H2,1-3H3.
What are the key properties of 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole?
2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole has a molecular weight of 514.61 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 158162915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).