1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine

C16H19BrN2OS — CID 171290700

IUPAC1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
SMILESCOc1ccc([C@@H](c2cccs2)N2CCNCC2)cc1Br
InChIInChI=1S/C16H19BrN2OS/c1-20-14-5-4-12(11-13(14)17)16(15-3-2-10-21-15)19-8-6-18-7-9-19/h2-5,10-11,16,18H,6-9H2,1H3/t16-/m0/s1
InChIKeyIMIPLXHTFZZVOF-INIZCTEOSA-N
MW367.31 g/mol
LogP3.51
Rot. Bonds4

About 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine

1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine (PubChem CID 171290700) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
PubChem CID171290700
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
SMILESCOc1ccc([C@@H](c2cccs2)N2CCNCC2)cc1Br
InChIInChI=1S/C16H19BrN2OS/c1-20-14-5-4-12(11-13(14)17)16(15-3-2-10-21-15)19-8-6-18-7-9-19/h2-5,10-11,16,18H,6-9H2,1H3/t16-/m0/s1
InChIKeyIMIPLXHTFZZVOF-INIZCTEOSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(4-methoxy-3-methylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295210
1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3501372
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652
1-[(4-ethoxy-3-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 5211514
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3746492
1-[(R)-(2-methoxy-5-propan-2-ylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284248
2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171286564
1-[(S)-(2,6-dimethoxy-4-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171296575
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871
1-[(S)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171278079
4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171282069
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine (CID 171290700) is 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine is COc1ccc([C@@H](c2cccs2)N2CCNCC2)cc1Br.
What is the InChIKey of 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine?
The InChIKey is IMIPLXHTFZZVOF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-20-14-5-4-12(11-13(14)17)16(15-3-2-10-21-15)19-8-6-18-7-9-19/h2-5,10-11,16,18H,6-9H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine?
1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine has a molecular weight of 367.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 171290700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).