2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole

C21H25FN4S2 — CID 167387171

IUPAC2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1nn(-c2nc(N3CCCCC3)c(SC(C)C)s2)cc1-c1cccc(F)c1
InChIInChI=1S/C21H25FN4S2/c1-14(2)27-20-19(25-10-5-4-6-11-25)23-21(28-20)26-13-18(15(3)24-26)16-8-7-9-17(22)12-16/h7-9,12-14H,4-6,10-11H2,1-3H3
InChIKeyULYIEUCDVBUXCC-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.93
Rot. Bonds5

About 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole

2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole (PubChem CID 167387171) has the molecular formula C21H25FN4S2 and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole
PubChem CID167387171
Molecular FormulaC21H25FN4S2
Molecular Weight416.59 g/mol
Exact Mass416.15
IUPAC Name2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1nn(-c2nc(N3CCCCC3)c(SC(C)C)s2)cc1-c1cccc(F)c1
InChIInChI=1S/C21H25FN4S2/c1-14(2)27-20-19(25-10-5-4-6-11-25)23-21(28-20)26-13-18(15(3)24-26)16-8-7-9-17(22)12-16/h7-9,12-14H,4-6,10-11H2,1-3H3
InChIKeyULYIEUCDVBUXCC-UHFFFAOYSA-N
XLogP5.93
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-methylsulfanyl-4-[4-propoxy-4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole
CID 158162915
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
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
4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 159221866
4-bromo-3-methyl-1-(4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
CID 171482081
carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 161030188
2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole
CID 153278934
carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 158067079
4-(3-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-2-piperidin-1-yl-1,3-thiazole
CID 15603904

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole?
The IUPAC name of 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole (CID 167387171) is 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole?
The canonical SMILES for 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole is Cc1nn(-c2nc(N3CCCCC3)c(SC(C)C)s2)cc1-c1cccc(F)c1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole?
The InChIKey is ULYIEUCDVBUXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4S2/c1-14(2)27-20-19(25-10-5-4-6-11-25)23-21(28-20)26-13-18(15(3)24-26)16-8-7-9-17(22)12-16/h7-9,12-14H,4-6,10-11H2,1-3H3.
What are the key properties of 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole?
2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole has a molecular weight of 416.59 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole is sourced from PubChem (CID 167387171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).