1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone

C22H23BrN4OS — CID 55675538

IUPAC1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1
InChIInChI=1S/C22H23BrN4OS/c1-15-3-5-17(6-4-15)22-19(29-16(2)25-22)13-21(28)27-11-9-26(10-12-27)20-8-7-18(23)14-24-20/h3-8,14H,9-13H2,1-2H3
InChIKeyZUCBKLDWIBVNHF-UHFFFAOYSA-N
MW471.42 g/mol
LogP4.48
Rot. Bonds4

About 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone

1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 55675538) has the molecular formula C22H23BrN4OS and a molecular weight of 471.42 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
PubChem CID55675538
Molecular FormulaC22H23BrN4OS
Molecular Weight471.42 g/mol
Exact Mass470.08
IUPAC Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
SMILESCc1ccc(-c2nc(C)sc2CC(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1
InChIInChI=1S/C22H23BrN4OS/c1-15-3-5-17(6-4-15)22-19(29-16(2)25-22)13-21(28)27-11-9-26(10-12-27)20-8-7-18(23)14-24-20/h3-8,14H,9-13H2,1-2H3
InChIKeyZUCBKLDWIBVNHF-UHFFFAOYSA-N
XLogP4.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperazine-1-carboxylate
CID 29435932
1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 78769683
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 86973888
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 54871341
1-(3-hydroxypiperidin-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 110881980
1-[3-(methylamino)piperidin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone;dihydrochloride
CID 119488324
2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55620640
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 46433275
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 35376587
2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 39911524
ethyl (3R)-1-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperidine-3-carboxylate
CID 29436154
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 35372699

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone (CID 55675538) is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone is Cc1ccc(-c2nc(C)sc2CC(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1.
What is the InChIKey of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is ZUCBKLDWIBVNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4OS/c1-15-3-5-17(6-4-15)22-19(29-16(2)25-22)13-21(28)27-11-9-26(10-12-27)20-8-7-18(23)14-24-20/h3-8,14H,9-13H2,1-2H3.
What are the key properties of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone?
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 471.42 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 55675538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).