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

C16H20BrClN2S — CID 12005567

IUPAC4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride
SMILESCCN1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.Cl
InChIInChI=1S/C16H19BrN2S.ClH/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;1H
InChIKeyGOHBUXURSFMSLX-UHFFFAOYSA-N
MW387.77 g/mol
LogP5.19
Rot. Bonds3

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

4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride (PubChem CID 12005567) has the molecular formula C16H20BrClN2S and a molecular weight of 387.77 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride
PubChem CID12005567
Molecular FormulaC16H20BrClN2S
Molecular Weight387.77 g/mol
Exact Mass386.02
IUPAC Name4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride
SMILESCCN1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.Cl
InChIInChI=1S/C16H19BrN2S.ClH/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;1H
InChIKeyGOHBUXURSFMSLX-UHFFFAOYSA-N
XLogP5.19
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.77
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride (CID 12005567) is 4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride is CCN1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.Cl.
What is the InChIKey of 4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride?
The InChIKey is GOHBUXURSFMSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S.ClH/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;1H.
What are the key properties of 4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride?
4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride has a molecular weight of 387.77 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-(1-ethylpiperidin-4-yl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 12005567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).