2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone

C17H20BrN3OS — CID 119563341

IUPAC2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/C17H20BrN3OS/c1-19-14-5-7-21(8-6-14)16(22)10-15-11-23-17(20-15)12-3-2-4-13(18)9-12/h2-4,9,11,14,19H,5-8,10H2,1H3
InChIKeySDIPQQIBHGOYJM-UHFFFAOYSA-N
MW394.34 g/mol
LogP3.33
Rot. Bonds4

About 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone (PubChem CID 119563341) has the molecular formula C17H20BrN3OS and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
PubChem CID119563341
Molecular FormulaC17H20BrN3OS
Molecular Weight394.34 g/mol
Exact Mass393.05
IUPAC Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/C17H20BrN3OS/c1-19-14-5-7-21(8-6-14)16(22)10-15-11-23-17(20-15)12-3-2-4-13(18)9-12/h2-4,9,11,14,19H,5-8,10H2,1H3
InChIKeySDIPQQIBHGOYJM-UHFFFAOYSA-N
XLogP3.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119492797
tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate
CID 55971768
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55567637
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 78824502
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119651562
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119580085
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119562815
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)acetamide
CID 55363994
1-(4-aminopiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119372925
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-piperidin-3-ylacetamide
CID 119428386
methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55512939

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone (CID 119563341) is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone is CNC1CCN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)CC1.
What is the InChIKey of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is SDIPQQIBHGOYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3OS/c1-19-14-5-7-21(8-6-14)16(22)10-15-11-23-17(20-15)12-3-2-4-13(18)9-12/h2-4,9,11,14,19H,5-8,10H2,1H3.
What are the key properties of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone?
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 394.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 119563341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).