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

C16H27BrCl2N2OS — CID 68854080

IUPAC1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1(C(CN2CCNCC2)c2cc(Br)cs2)CCCCC1
InChIInChI=1S/C16H25BrN2OS.2ClH/c17-13-10-15(21-12-13)14(11-19-8-6-18-7-9-19)16(20)4-2-1-3-5-16;;/h10,12,14,18,20H,1-9,11H2;2*1H
InChIKeyIBEXMFQTFQFDQK-UHFFFAOYSA-N
MW446.28 g/mol
LogP4.04
Rot. Bonds4

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

1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68854080) has the molecular formula C16H27BrCl2N2OS and a molecular weight of 446.28 g/mol. Its IUPAC name is 1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID68854080
Molecular FormulaC16H27BrCl2N2OS
Molecular Weight446.28 g/mol
Exact Mass444.04
IUPAC Name1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1(C(CN2CCNCC2)c2cc(Br)cs2)CCCCC1
InChIInChI=1S/C16H25BrN2OS.2ClH/c17-13-10-15(21-12-13)14(11-19-8-6-18-7-9-19)16(20)4-2-1-3-5-16;;/h10,12,14,18,20H,1-9,11H2;2*1H
InChIKeyIBEXMFQTFQFDQK-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (CID 68854080) is 1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is Cl.Cl.OC1(C(CN2CCNCC2)c2cc(Br)cs2)CCCCC1.
What is the InChIKey of 1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is IBEXMFQTFQFDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2OS.2ClH/c17-13-10-15(21-12-13)14(11-19-8-6-18-7-9-19)16(20)4-2-1-3-5-16;;/h10,12,14,18,20H,1-9,11H2;2*1H.
What are the key properties of 1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 446.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68854080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).