4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride

C15H19BrCl2N2S — CID 44664830

IUPAC4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride
SMILESC[NH+]1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.Cl.[Cl-]
InChIInChI=1S/C15H17BrN2S.2ClH/c1-18-7-5-11(6-8-18)15-17-14(10-19-15)12-3-2-4-13(16)9-12;;/h2-4,9-11H,5-8H2,1H3;2*1H
InChIKeyYCTBWOKIWLZLTB-UHFFFAOYSA-N
MW410.21 g/mol
LogP0.39
Rot. Bonds2

About 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride

4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride (PubChem CID 44664830) has the molecular formula C15H19BrCl2N2S and a molecular weight of 410.21 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride
PubChem CID44664830
Molecular FormulaC15H19BrCl2N2S
Molecular Weight410.21 g/mol
Exact Mass407.98
IUPAC Name4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride
SMILESC[NH+]1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.Cl.[Cl-]
InChIInChI=1S/C15H17BrN2S.2ClH/c1-18-7-5-11(6-8-18)15-17-14(10-19-15)12-3-2-4-13(16)9-12;;/h2-4,9-11H,5-8H2,1H3;2*1H
InChIKeyYCTBWOKIWLZLTB-UHFFFAOYSA-N
XLogP0.39
TPSA17.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(4-chlorophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole
CID 7368784
3-(2-cyclobutyl-1,3-thiazol-4-yl)-N-methylaniline
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CID 120558221
4-(3-bromophenyl)-2-[cyclopropyl(methoxy)methyl]-1,3-thiazole
CID 116734465
(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3715935
1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-ethylcyclohexan-1-amine
CID 63526231
4-(3-bromophenyl)-2-(4-methylpiperazin-2-yl)-1,3-thiazole
CID 116966532
1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 3853833
[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 3712618
4-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;hydrochloride
CID 71319325

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride?
The IUPAC name of 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride (CID 44664830) is 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride.
What is the SMILES notation for 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride?
The canonical SMILES for 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride is C[NH+]1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.Cl.[Cl-].
What is the InChIKey of 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride?
The InChIKey is YCTBWOKIWLZLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S.2ClH/c1-18-7-5-11(6-8-18)15-17-14(10-19-15)12-3-2-4-13(16)9-12;;/h2-4,9-11H,5-8H2,1H3;2*1H.
What are the key properties of 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride?
4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride has a molecular weight of 410.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride is sourced from PubChem (CID 44664830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).