3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

C18H21BrN2O2S — CID 56532952

IUPAC3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(c3nccs3)C2)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-23-16-6-4-13(11-15(16)19)5-7-17(22)21-9-2-3-14(12-21)18-20-8-10-24-18/h4,6,8,10-11,14H,2-3,5,7,9,12H2,1H3
InChIKeyVPLROSHJJUSXSJ-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.25
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 56532952) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID56532952
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(c3nccs3)C2)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-23-16-6-4-13(11-15(16)19)5-7-17(22)21-9-2-3-14(12-21)18-20-8-10-24-18/h4,6,8,10-11,14H,2-3,5,7,9,12H2,1H3
InChIKeyVPLROSHJJUSXSJ-UHFFFAOYSA-N
XLogP4.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
3-pyridin-3-yl-1-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 124553959
3-(1-methylpyrazol-4-yl)-1-[(3S)-3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761150
3,4-dimethoxy-N-[3-oxo-3-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propyl]benzenesulfonamide
CID 56532927
1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 127247595
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
N-cyclopropyl-4-[3-oxo-3-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propyl]benzenesulfonamide
CID 56579127
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 56533047
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
CID 86958356

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (CID 56532952) is 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCC(c3nccs3)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is VPLROSHJJUSXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-23-16-6-4-13(11-15(16)19)5-7-17(22)21-9-2-3-14(12-21)18-20-8-10-24-18/h4,6,8,10-11,14H,2-3,5,7,9,12H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 409.35 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56532952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).