2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine

C18H28N2S — CID 79205844

IUPAC2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine
SMILESCC1CN(CC2Cc3ccccc3S2)C(C(C)(C)C)CN1
InChIInChI=1S/C18H28N2S/c1-13-11-20(17(10-19-13)18(2,3)4)12-15-9-14-7-5-6-8-16(14)21-15/h5-8,13,15,17,19H,9-12H2,1-4H3
InChIKeyWEVVKVUUKXAFER-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.41
Rot. Bonds2

About 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine

2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine (PubChem CID 79205844) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine.

Molecular Properties

Compound Name2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine
PubChem CID79205844
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine
SMILESCC1CN(CC2Cc3ccccc3S2)C(C(C)(C)C)CN1
InChIInChI=1S/C18H28N2S/c1-13-11-20(17(10-19-13)18(2,3)4)12-15-9-14-7-5-6-8-16(14)21-15/h5-8,13,15,17,19H,9-12H2,1-4H3
InChIKeyWEVVKVUUKXAFER-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylpyrrolidine
CID 79318516
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine
CID 79206645
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-tert-butyl-5-ethylpiperazine
CID 66396062
2-tert-butyl-5-methyl-1-(2-thiophen-2-ylethyl)piperazine
CID 64844009
2-tert-butyl-1-[(4-ethylphenyl)methyl]-5-methylpiperazine
CID 64845564
2-tert-butyl-1-[(4-chlorophenyl)methyl]-5-methylpiperazine
CID 64845947
2-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-5-methylpiperazine
CID 64846151
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(2-methylpropyl)piperazine
CID 79224036
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
CID 79312215
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,2,5,5-tetramethylpiperazine
CID 79223937
2-tert-butyl-1-(3,3-dimethylbutyl)-5-methylpiperazine
CID 64845180

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine?
The IUPAC name of 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine (CID 79205844) is 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine.
What is the SMILES notation for 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine?
The canonical SMILES for 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine is CC1CN(CC2Cc3ccccc3S2)C(C(C)(C)C)CN1.
What is the InChIKey of 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine?
The InChIKey is WEVVKVUUKXAFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-13-11-20(17(10-19-13)18(2,3)4)12-15-9-14-7-5-6-8-16(14)21-15/h5-8,13,15,17,19H,9-12H2,1-4H3.
What are the key properties of 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine?
2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine has a molecular weight of 304.50 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-5-methylpiperazine is sourced from PubChem (CID 79205844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).