1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine

C19H28N2S — CID 176934894

IUPAC1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine
SMILESCCc1cc2ccc(N3CCN(CCC(C)C)CC3)cc2s1
InChIInChI=1S/C19H28N2S/c1-4-18-13-16-5-6-17(14-19(16)22-18)21-11-9-20(10-12-21)8-7-15(2)3/h5-6,13-15H,4,7-12H2,1-3H3
InChIKeyQMJCTFPTWBRWDJ-UHFFFAOYSA-N
MW316.51 g/mol
LogP4.63
Rot. Bonds5

About 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine

1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine (PubChem CID 176934894) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine.

Molecular Properties

Compound Name1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine
PubChem CID176934894
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC Name1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine
SMILESCCc1cc2ccc(N3CCN(CCC(C)C)CC3)cc2s1
InChIInChI=1S/C19H28N2S/c1-4-18-13-16-5-6-17(14-19(16)22-18)21-11-9-20(10-12-21)8-7-15(2)3/h5-6,13-15H,4,7-12H2,1-3H3
InChIKeyQMJCTFPTWBRWDJ-UHFFFAOYSA-N
XLogP4.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine?
The IUPAC name of 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine (CID 176934894) is 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine.
What is the SMILES notation for 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine?
The canonical SMILES for 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine is CCc1cc2ccc(N3CCN(CCC(C)C)CC3)cc2s1.
What is the InChIKey of 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine?
The InChIKey is QMJCTFPTWBRWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2S/c1-4-18-13-16-5-6-17(14-19(16)22-18)21-11-9-20(10-12-21)8-7-15(2)3/h5-6,13-15H,4,7-12H2,1-3H3.
What are the key properties of 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine?
1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine has a molecular weight of 316.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1-benzothiophen-6-yl)-4-(3-methylbutyl)piperazine is sourced from PubChem (CID 176934894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).