(2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride

C17H20BrClN2O2S — CID 71782979

IUPAC(2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Br)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C17H19BrN2O2S.ClH/c18-14-5-2-1-4-13(14)17(22)20-9-7-19(8-10-20)12-15(21)16-6-3-11-23-16;/h1-6,11,15,21H,7-10,12H2;1H
InChIKeyUBIJBMBPLHOPCG-UHFFFAOYSA-N
MW431.78 g/mol
LogP3.42
Rot. Bonds4

About (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride

(2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 71782979) has the molecular formula C17H20BrClN2O2S and a molecular weight of 431.78 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID71782979
Molecular FormulaC17H20BrClN2O2S
Molecular Weight431.78 g/mol
Exact Mass430.01
IUPAC Name(2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Br)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C17H19BrN2O2S.ClH/c18-14-5-2-1-4-13(14)17(22)20-9-7-19(8-10-20)12-15(21)16-6-3-11-23-16;/h1-6,11,15,21H,7-10,12H2;1H
InChIKeyUBIJBMBPLHOPCG-UHFFFAOYSA-N
XLogP3.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.78
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one
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(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride (CID 71782979) is (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1ccccc1Br)N1CCN(CC(O)c2cccs2)CC1.
What is the InChIKey of (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is UBIJBMBPLHOPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S.ClH/c18-14-5-2-1-4-13(14)17(22)20-9-7-19(8-10-20)12-15(21)16-6-3-11-23-16;/h1-6,11,15,21H,7-10,12H2;1H.
What are the key properties of (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride?
(2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 431.78 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 71782979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).