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

C20H26BrN3O2S2 — CID 59178912

IUPAC4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(Br)cs4)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)20-22-19(21)14-27-20/h2-5,14-16H,6-13H2,1H3
InChIKeyAQYYYQVQWZGDIF-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.44
Rot. Bonds4

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

4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole (PubChem CID 59178912) has the molecular formula C20H26BrN3O2S2 and a molecular weight of 484.49 g/mol. Its IUPAC name is 4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
PubChem CID59178912
Molecular FormulaC20H26BrN3O2S2
Molecular Weight484.49 g/mol
Exact Mass483.06
IUPAC Name4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(Br)cs4)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)20-22-19(21)14-27-20/h2-5,14-16H,6-13H2,1H3
InChIKeyAQYYYQVQWZGDIF-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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Related Compounds

2-[4-[1-(4-Methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59178970
1-(4-Methylsulfonylphenyl)piperidine;2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazole
CID 68716948
2-[4-[4-(Difluoromethylsulfonyl)phenyl]piperazin-1-yl]-4-methyl-1,3-thiazole
CID 60503990
N,N-dimethyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine
CID 25012846
4,5-Dimethyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
CID 59178828
4-Tert-butyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
CID 59178829
3-Methyl-5-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazole
CID 59178903
N,N-dimethyl-5-[4-[1-(4-propan-2-ylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,2,4-thiadiazol-3-amine
CID 59178918
2-[4-[1-(4-Methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 59178953
5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine
CID 59178957
5-Bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
CID 59178962
4-Methyl-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole
CID 59178976

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole (CID 59178912) is 4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole is CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(Br)cs4)CC3)CC2)cc1.
What is the InChIKey of 4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
The InChIKey is AQYYYQVQWZGDIF-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)20-22-19(21)14-27-20/h2-5,14-16H,6-13H2,1H3.
What are the key properties of 4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole?
4-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 4-bromo-2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 59178912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).