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

C17H22BrCl2N3OS — CID 119492797

IUPAC2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
SMILESCNC1CCCN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)C1.Cl.Cl
InChIInChI=1S/C17H20BrN3OS.2ClH/c1-19-14-6-3-7-21(10-14)16(22)9-15-11-23-17(20-15)12-4-2-5-13(18)8-12;;/h2,4-5,8,11,14,19H,3,6-7,9-10H2,1H3;2*1H
InChIKeyUQIRQYSHPFIYKL-UHFFFAOYSA-N
MW467.26 g/mol
LogP4.17
Rot. Bonds4

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

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 119492797) has the molecular formula C17H22BrCl2N3OS and a molecular weight of 467.26 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
PubChem CID119492797
Molecular FormulaC17H22BrCl2N3OS
Molecular Weight467.26 g/mol
Exact Mass465.00
IUPAC Name2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
SMILESCNC1CCCN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)C1.Cl.Cl
InChIInChI=1S/C17H20BrN3OS.2ClH/c1-19-14-6-3-7-21(10-14)16(22)9-15-11-23-17(20-15)12-4-2-5-13(18)8-12;;/h2,4-5,8,11,14,19H,3,6-7,9-10H2,1H3;2*1H
InChIKeyUQIRQYSHPFIYKL-UHFFFAOYSA-N
XLogP4.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563341
1-[3-(methylamino)piperidin-1-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 119488489
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119580085
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575158
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-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119651562
tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate
CID 55971768
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119493816
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119596548
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]-N-piperidin-3-ylacetamide
CID 119428386

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride (CID 119492797) is 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride is CNC1CCCN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)C1.Cl.Cl.
What is the InChIKey of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is UQIRQYSHPFIYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3OS.2ClH/c1-19-14-6-3-7-21(10-14)16(22)9-15-11-23-17(20-15)12-4-2-5-13(18)8-12;;/h2,4-5,8,11,14,19H,3,6-7,9-10H2,1H3;2*1H.
What are the key properties of 2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride?
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 467.26 g/mol, XLogP of 4.17, 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-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119492797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).