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

C20H26BrN3O2S2 — CID 59178962

IUPAC5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(Br)s4)CC3)CC2)cc1
InChIInChI=1S/C20H26BrN3O2S2/c1-28(25,26)18-4-2-17(3-5-18)23-10-6-15(7-11-23)16-8-12-24(13-9-16)20-22-14-19(21)27-20/h2-5,14-16H,6-13H2,1H3
InChIKeyCPWNGYQZIIKYKU-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.44
Rot. Bonds4

About 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole

5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole (PubChem CID 59178962) has the molecular formula C20H26BrN3O2S2 and a molecular weight of 484.49 g/mol. Its IUPAC name is 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
PubChem CID59178962
Molecular FormulaC20H26BrN3O2S2
Molecular Weight484.49 g/mol
Exact Mass483.06
IUPAC Name5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(Br)s4)CC3)CC2)cc1
InChIInChI=1S/C20H26BrN3O2S2/c1-28(25,26)18-4-2-17(3-5-18)23-10-6-15(7-11-23)16-8-12-24(13-9-16)20-22-14-19(21)27-20/h2-5,14-16H,6-13H2,1H3
InChIKeyCPWNGYQZIIKYKU-UHFFFAOYSA-N
XLogP4.44
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The IUPAC name of 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole (CID 59178962) is 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(Br)s4)CC3)CC2)cc1.
What is the InChIKey of 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The InChIKey is CPWNGYQZIIKYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2S2/c1-28(25,26)18-4-2-17(3-5-18)23-10-6-15(7-11-23)16-8-12-24(13-9-16)20-22-14-19(21)27-20/h2-5,14-16H,6-13H2,1H3.
What are the key properties of 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole has a molecular weight of 484.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 59178962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).