4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole

C25H30N2O2S2 — CID 87463867

IUPAC4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)C2CCN(c3nc(Cc4ccccc4)cs3)CC2)c1C
InChIInChI=1S/C25H30N2O2S2/c1-17-14-18(2)20(4)24(19(17)3)31(28,29)23-10-12-27(13-11-23)25-26-22(16-30-25)15-21-8-6-5-7-9-21/h5-9,14,16,23H,10-13,15H2,1-4H3
InChIKeyIMOLTHVSJKNVAY-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.41
Rot. Bonds5

About 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole

4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (PubChem CID 87463867) has the molecular formula C25H30N2O2S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
PubChem CID87463867
Molecular FormulaC25H30N2O2S2
Molecular Weight454.66 g/mol
Exact Mass454.17
IUPAC Name4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESCc1cc(C)c(C)c(S(=O)(=O)C2CCN(c3nc(Cc4ccccc4)cs3)CC2)c1C
InChIInChI=1S/C25H30N2O2S2/c1-17-14-18(2)20(4)24(19(17)3)31(28,29)23-10-12-27(13-11-23)25-26-22(16-30-25)15-21-8-6-5-7-9-21/h5-9,14,16,23H,10-13,15H2,1-4H3
InChIKeyIMOLTHVSJKNVAY-UHFFFAOYSA-N
XLogP5.41
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (CID 87463867) is 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is Cc1cc(C)c(C)c(S(=O)(=O)C2CCN(c3nc(Cc4ccccc4)cs3)CC2)c1C.
What is the InChIKey of 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The InChIKey is IMOLTHVSJKNVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S2/c1-17-14-18(2)20(4)24(19(17)3)31(28,29)23-10-12-27(13-11-23)25-26-22(16-30-25)15-21-8-6-5-7-9-21/h5-9,14,16,23H,10-13,15H2,1-4H3.
What are the key properties of 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole has a molecular weight of 454.66 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87463867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).