2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole

C21H26F3N3O2S2 — CID 59178970

IUPAC2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(C(F)(F)F)cs4)CC3)CC2)cc1
InChIInChI=1S/C21H26F3N3O2S2/c1-31(28,29)18-4-2-17(3-5-18)26-10-6-15(7-11-26)16-8-12-27(13-9-16)20-25-19(14-30-20)21(22,23)24/h2-5,14-16H,6-13H2,1H3
InChIKeyOYSGAIRSBRQBQS-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.70
Rot. Bonds4

About 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 59178970) has the molecular formula C21H26F3N3O2S2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID59178970
Molecular FormulaC21H26F3N3O2S2
Molecular Weight473.59 g/mol
Exact Mass473.14
IUPAC Name2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(C(F)(F)F)cs4)CC3)CC2)cc1
InChIInChI=1S/C21H26F3N3O2S2/c1-31(28,29)18-4-2-17(3-5-18)26-10-6-15(7-11-26)16-8-12-27(13-9-16)20-25-19(14-30-20)21(22,23)24/h2-5,14-16H,6-13H2,1H3
InChIKeyOYSGAIRSBRQBQS-UHFFFAOYSA-N
XLogP4.70
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 59178970) is 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(C(F)(F)F)cs4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is OYSGAIRSBRQBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2S2/c1-31(28,29)18-4-2-17(3-5-18)26-10-6-15(7-11-26)16-8-12-27(13-9-16)20-25-19(14-30-20)21(22,23)24/h2-5,14-16H,6-13H2,1H3.
What are the key properties of 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 473.59 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 59178970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).