1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine

C22H26N2O3S — CID 3935923

IUPAC1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(C(c2csc3ccccc23)N2CCNCC2)cc(OC)c1OC
InChIInChI=1S/C22H26N2O3S/c1-25-18-12-15(13-19(26-2)22(18)27-3)21(24-10-8-23-9-11-24)17-14-28-20-7-5-4-6-16(17)20/h4-7,12-14,21,23H,8-11H2,1-3H3
InChIKeyHKSUSROWWAIJMF-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.92
Rot. Bonds6

About 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine

1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine (PubChem CID 3935923) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine
PubChem CID3935923
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(C(c2csc3ccccc23)N2CCNCC2)cc(OC)c1OC
InChIInChI=1S/C22H26N2O3S/c1-25-18-12-15(13-19(26-2)22(18)27-3)21(24-10-8-23-9-11-24)17-14-28-20-7-5-4-6-16(17)20/h4-7,12-14,21,23H,8-11H2,1-3H3
InChIKeyHKSUSROWWAIJMF-UHFFFAOYSA-N
XLogP3.92
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4669160
1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 5193096
1-[(R)-phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 7016984
1-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]piperazine
CID 3286805
1-[(5-fluoro-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 4538369
1-[(1R)-1-(1-benzothiophen-3-yl)-2,2-dimethylpropyl]piperazine
CID 171290243
1-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]-1,4-diazepane
CID 5113669
1-[1-benzothiophen-3-yl-(2-bromophenyl)methyl]piperazine
CID 3947459
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[(2-methoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 4315343
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 4594062
1-[(1S)-2,2-dimethyl-1-(3,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273651

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine (CID 3935923) is 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine is COc1cc(C(c2csc3ccccc23)N2CCNCC2)cc(OC)c1OC.
What is the InChIKey of 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine?
The InChIKey is HKSUSROWWAIJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-25-18-12-15(13-19(26-2)22(18)27-3)21(24-10-8-23-9-11-24)17-14-28-20-7-5-4-6-16(17)20/h4-7,12-14,21,23H,8-11H2,1-3H3.
What are the key properties of 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine?
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine has a molecular weight of 398.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3935923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).