2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride

C16H27BrCl2N2OS — CID 68852021

IUPAC2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1CCCCC1C(CN1CCNCC1)c1ccc(Br)s1
InChIInChI=1S/C16H25BrN2OS.2ClH/c17-16-6-5-15(21-16)13(11-19-9-7-18-8-10-19)12-3-1-2-4-14(12)20;;/h5-6,12-14,18,20H,1-4,7-11H2;2*1H
InChIKeyMUJZIOHDRRPBHA-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.89
Rot. Bonds4

About 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride

2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68852021) has the molecular formula C16H27BrCl2N2OS and a molecular weight of 446.28 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID68852021
Molecular FormulaC16H27BrCl2N2OS
Molecular Weight446.28 g/mol
Exact Mass444.04
IUPAC Name2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1CCCCC1C(CN1CCNCC1)c1ccc(Br)s1
InChIInChI=1S/C16H25BrN2OS.2ClH/c17-16-6-5-15(21-16)13(11-19-9-7-18-8-10-19)12-3-1-2-4-14(12)20;;/h5-6,12-14,18,20H,1-4,7-11H2;2*1H
InChIKeyMUJZIOHDRRPBHA-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 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (CID 68852021) is 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is Cl.Cl.OC1CCCCC1C(CN1CCNCC1)c1ccc(Br)s1.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is MUJZIOHDRRPBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2OS.2ClH/c17-16-6-5-15(21-16)13(11-19-9-7-18-8-10-19)12-3-1-2-4-14(12)20;;/h5-6,12-14,18,20H,1-4,7-11H2;2*1H.
What are the key properties of 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
2-[1-(5-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 2-[1-(5-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68852021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).