1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride

C17H21Cl2FN2O2S — CID 171181189

IUPAC1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride
SMILESCOc1cc(F)c([C@H](c2ccc(Cl)s2)N2CCNCC2)cc1OC.Cl
InChIInChI=1S/C17H20ClFN2O2S.ClH/c1-22-13-9-11(12(19)10-14(13)23-2)17(15-3-4-16(18)24-15)21-7-5-20-6-8-21;/h3-4,9-10,17,20H,5-8H2,1-2H3;1H/t17-;/m1./s1
InChIKeyDXCYGUNRGSJSEH-UNTBIKODSA-N
MW407.34 g/mol
LogP3.97
Rot. Bonds5

About 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride

1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride (PubChem CID 171181189) has the molecular formula C17H21Cl2FN2O2S and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride
PubChem CID171181189
Molecular FormulaC17H21Cl2FN2O2S
Molecular Weight407.34 g/mol
Exact Mass406.07
IUPAC Name1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride
SMILESCOc1cc(F)c([C@H](c2ccc(Cl)s2)N2CCNCC2)cc1OC.Cl
InChIInChI=1S/C17H20ClFN2O2S.ClH/c1-22-13-9-11(12(19)10-14(13)23-2)17(15-3-4-16(18)24-15)21-7-5-20-6-8-21;/h3-4,9-10,17,20H,5-8H2,1-2H3;1H/t17-;/m1./s1
InChIKeyDXCYGUNRGSJSEH-UNTBIKODSA-N
XLogP3.97
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171178614
1-[(S)-(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175713
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]piperazine
CID 171179683
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171178939
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine;hydrochloride
CID 171179321
1-[(R)-(5-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]piperazine
CID 171179320
1-[(5-chlorothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 4693826
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3787615
1-[(R)-(5-chlorothiophen-2-yl)-[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180166
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]piperazine
CID 171178914
1-[(S)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171175417
1-[(R)-(2-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 171178804

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride (CID 171181189) is 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride is COc1cc(F)c([C@H](c2ccc(Cl)s2)N2CCNCC2)cc1OC.Cl.
What is the InChIKey of 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride?
The InChIKey is DXCYGUNRGSJSEH-UNTBIKODSA-N. The full InChI is InChI=1S/C17H20ClFN2O2S.ClH/c1-22-13-9-11(12(19)10-14(13)23-2)17(15-3-4-16(18)24-15)21-7-5-20-6-8-21;/h3-4,9-10,17,20H,5-8H2,1-2H3;1H/t17-;/m1./s1.
What are the key properties of 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride?
1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride has a molecular weight of 407.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(5-chlorothiophen-2-yl)-(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171181189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).