4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole

C16H20BrN2S+ — CID 1390058

IUPAC4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole
SMILESCC[NH+]1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C16H19BrN2S/c1-2-19-8-6-12(7-9-19)16-18-15(11-20-16)13-4-3-5-14(17)10-13/h3-5,10-12H,2,6-9H2,1H3/p+1
InChIKeyUOIUXZCCHBUOLE-UHFFFAOYSA-O
MW352.32 g/mol
LogP3.35
Rot. Bonds3

About 4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole

4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole (PubChem CID 1390058) has the molecular formula C16H20BrN2S+ and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole
PubChem CID1390058
Molecular FormulaC16H20BrN2S+
Molecular Weight352.32 g/mol
Exact Mass351.05
IUPAC Name4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole
SMILESCC[NH+]1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C16H19BrN2S/c1-2-19-8-6-12(7-9-19)16-18-15(11-20-16)13-4-3-5-14(17)10-13/h3-5,10-12H,2,6-9H2,1H3/p+1
InChIKeyUOIUXZCCHBUOLE-UHFFFAOYSA-O
XLogP3.35
TPSA17.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromophenyl)-2-(1-methylpiperidin-1-ium-4-yl)-1,3-thiazole;chloride;hydrochloride
CID 44664830
2-(1-ethylpiperidin-1-ium-4-yl)-4-(4-methylphenyl)-1,3-thiazole
CID 7038475
4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]cyclohexan-1-ol
CID 116966608
1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-ethylcyclohexan-1-amine
CID 63526231
1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 3853833
1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-methylpropan-2-amine
CID 116964967
1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one
CID 3375206
3-(2-cyclobutyl-1,3-thiazol-4-yl)-N-methylaniline
CID 116888849
4-(3-bromophenyl)-2-[cyclopropyl(methoxy)methyl]-1,3-thiazole
CID 116734465
4-(3-bromophenyl)-2-[cyclopropyl(ethoxy)methyl]-1,3-thiazole
CID 116734463
(3-bromo-2,6-dimethoxyphenyl)-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3715935
4-(3-bromophenyl)-2-(4-methylpiperazin-2-yl)-1,3-thiazole
CID 116966532

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole?
The IUPAC name of 4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole (CID 1390058) is 4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole is CC[NH+]1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.
What is the InChIKey of 4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole?
The InChIKey is UOIUXZCCHBUOLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19BrN2S/c1-2-19-8-6-12(7-9-19)16-18-15(11-20-16)13-4-3-5-14(17)10-13/h3-5,10-12H,2,6-9H2,1H3/p+1.
What are the key properties of 4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole?
4-(3-bromophenyl)-2-(1-ethylpiperidin-1-ium-4-yl)-1,3-thiazole has a molecular weight of 352.32 g/mol, XLogP of 3.35, 3 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-ethylpiperidin-1-ium-4-yl)-1,3-thiazole is sourced from PubChem (CID 1390058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).