1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole

C21H28F3N3O2S2 — CID 68716948

IUPAC1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)cc1.FC(F)(F)c1csc(N2CCCCC2)n1
InChIInChI=1S/C12H17NO2S.C9H11F3N2S/c1-16(14,15)12-7-5-11(6-8-12)13-9-3-2-4-10-13;10-9(11,12)7-6-15-8(13-7)14-4-2-1-3-5-14/h5-8H,2-4,9-10H2,1H3;6H,1-5H2
InChIKeyVJRGDEMNGWRRDK-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.23
Rot. Bonds3

About 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole

1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 68716948) has the molecular formula C21H28F3N3O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole
PubChem CID68716948
Molecular FormulaC21H28F3N3O2S2
Molecular Weight475.60 g/mol
Exact Mass475.16
IUPAC Name1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)cc1.FC(F)(F)c1csc(N2CCCCC2)n1
InChIInChI=1S/C12H17NO2S.C9H11F3N2S/c1-16(14,15)12-7-5-11(6-8-12)13-9-3-2-4-10-13;10-9(11,12)7-6-15-8(13-7)14-4-2-1-3-5-14/h5-8H,2-4,9-10H2,1H3;6H,1-5H2
InChIKeyVJRGDEMNGWRRDK-UHFFFAOYSA-N
XLogP5.23
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-Piperidin-1-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 127045037
4-[methyl(4-octyl-1,3-thiazol-2-yl)amino]-N-phenylbenzene-1-sulfonamide
CID 44298769
2-[4-[4-(Difluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]-1,3-thiazole
CID 48390861
6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 44229756
2-[4-[1-(4-Methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59178970
N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid
CID 59542780
5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-1,3-thiazole
CID 130304982
N-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine
CID 157726010
ethane;ethene;N-(4-methylsulfinylphenyl)-4-[(2E,4Z)-8,8,8-trifluoroocta-2,4-dien-3-yl]-1,3-thiazol-2-amine
CID 164587641
N-methyl-N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 173563979
2-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 176313764
4-[4-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonylaniline
CID 176313827

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole (CID 68716948) is 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole is CS(=O)(=O)c1ccc(N2CCCCC2)cc1.FC(F)(F)c1csc(N2CCCCC2)n1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is VJRGDEMNGWRRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.C9H11F3N2S/c1-16(14,15)12-7-5-11(6-8-12)13-9-3-2-4-10-13;10-9(11,12)7-6-15-8(13-7)14-4-2-1-3-5-14/h5-8H,2-4,9-10H2,1H3;6H,1-5H2.
What are the key properties of 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole?
1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 475.60 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 68716948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).