4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride

C16H27BrCl2N2OS — CID 68852568

IUPAC4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1CCC(C(CN2CCNCC2)c2cc(Br)cs2)CC1
InChIInChI=1S/C16H25BrN2OS.2ClH/c17-13-9-16(21-11-13)15(10-19-7-5-18-6-8-19)12-1-3-14(20)4-2-12;;/h9,11-12,14-15,18,20H,1-8,10H2;2*1H
InChIKeyHWBBQJKWBMNVKW-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.89
Rot. Bonds4

About 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride

4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68852568) has the molecular formula C16H27BrCl2N2OS and a molecular weight of 446.28 g/mol. Its IUPAC name is 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID68852568
Molecular FormulaC16H27BrCl2N2OS
Molecular Weight446.28 g/mol
Exact Mass444.04
IUPAC Name4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1CCC(C(CN2CCNCC2)c2cc(Br)cs2)CC1
InChIInChI=1S/C16H25BrN2OS.2ClH/c17-13-9-16(21-11-13)15(10-19-7-5-18-6-8-19)12-1-3-14(20)4-2-12;;/h9,11-12,14-15,18,20H,1-8,10H2;2*1H
InChIKeyHWBBQJKWBMNVKW-UHFFFAOYSA-N
XLogP3.89
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (CID 68852568) is 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is Cl.Cl.OC1CCC(C(CN2CCNCC2)c2cc(Br)cs2)CC1.
What is the InChIKey of 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is HWBBQJKWBMNVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2OS.2ClH/c17-13-9-16(21-11-13)15(10-19-7-5-18-6-8-19)12-1-3-14(20)4-2-12;;/h9,11-12,14-15,18,20H,1-8,10H2;2*1H.
What are the key properties of 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 446.28 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68852568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).