2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

C15H16Br2N2OS — CID 171286564

IUPAC2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESOc1c(Br)cc([C@@H](c2cccs2)N2CCNCC2)cc1Br
InChIInChI=1S/C15H16Br2N2OS/c16-11-8-10(9-12(17)15(11)20)14(13-2-1-7-21-13)19-5-3-18-4-6-19/h1-2,7-9,14,18,20H,3-6H2/t14-/m0/s1
InChIKeyHQFHNBBQMYDCMR-AWEZNQCLSA-N
MW432.18 g/mol
LogP3.97
Rot. Bonds3

About 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (PubChem CID 171286564) has the molecular formula C15H16Br2N2OS and a molecular weight of 432.18 g/mol. Its IUPAC name is 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
PubChem CID171286564
Molecular FormulaC15H16Br2N2OS
Molecular Weight432.18 g/mol
Exact Mass429.94
IUPAC Name2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESOc1c(Br)cc([C@@H](c2cccs2)N2CCNCC2)cc1Br
InChIInChI=1S/C15H16Br2N2OS/c16-11-8-10(9-12(17)15(11)20)14(13-2-1-7-21-13)19-5-3-18-4-6-19/h1-2,7-9,14,18,20H,3-6H2/t14-/m0/s1
InChIKeyHQFHNBBQMYDCMR-AWEZNQCLSA-N
XLogP3.97
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.18
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171284901
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652
5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171273859
1-[(S)-(3,5-dichlorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171288405
1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171290700
1-[(R)-(3-bromo-5-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276826
1-[(S)-(3-bromo-5-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171289451
1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281047
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171174966
2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171296198
1-[(S)-(2,5-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171296235
1-[(R)-(4-iodophenyl)-thiophen-2-ylmethyl]piperazine
CID 171276045

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (CID 171286564) is 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is Oc1c(Br)cc([C@@H](c2cccs2)N2CCNCC2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The InChIKey is HQFHNBBQMYDCMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16Br2N2OS/c16-11-8-10(9-12(17)15(11)20)14(13-2-1-7-21-13)19-5-3-18-4-6-19/h1-2,7-9,14,18,20H,3-6H2/t14-/m0/s1.
What are the key properties of 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol has a molecular weight of 432.18 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is sourced from PubChem (CID 171286564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).