4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

C16H19BrN2O2S — CID 171282069

IUPAC4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESCOc1cc(Br)cc([C@H](c2cccs2)N2CCNCC2)c1O
InChIInChI=1S/C16H19BrN2O2S/c1-21-13-10-11(17)9-12(16(13)20)15(14-3-2-8-22-14)19-6-4-18-5-7-19/h2-3,8-10,15,18,20H,4-7H2,1H3/t15-/m1/s1
InChIKeyVZGKFZKEFLIAGX-OAHLLOKOSA-N
MW383.31 g/mol
LogP3.22
Rot. Bonds4

About 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (PubChem CID 171282069) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
PubChem CID171282069
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Name4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESCOc1cc(Br)cc([C@H](c2cccs2)N2CCNCC2)c1O
InChIInChI=1S/C16H19BrN2O2S/c1-21-13-10-11(17)9-12(16(13)20)15(14-3-2-8-22-14)19-6-4-18-5-7-19/h2-3,8-10,15,18,20H,4-7H2,1H3/t15-/m1/s1
InChIKeyVZGKFZKEFLIAGX-OAHLLOKOSA-N
XLogP3.22
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171296198
1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171290700
3-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171284135
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
2-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232515
1-[(S)-(2,5-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171296235
3-hydroxy-4-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299136
4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673
1-[(R)-(2-methoxy-5-propan-2-ylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284248
1-[(S)-(2,6-dimethoxy-4-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171296575
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (CID 171282069) is 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is COc1cc(Br)cc([C@H](c2cccs2)N2CCNCC2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The InChIKey is VZGKFZKEFLIAGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-21-13-10-11(17)9-12(16(13)20)15(14-3-2-8-22-14)19-6-4-18-5-7-19/h2-3,8-10,15,18,20H,4-7H2,1H3/t15-/m1/s1.
What are the key properties of 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol has a molecular weight of 383.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is sourced from PubChem (CID 171282069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).