1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine

C18H28N2S — CID 79206645

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine
SMILESCCC1CNC(C(C)C)CN1CC1Cc2ccccc2S1
InChIInChI=1S/C18H28N2S/c1-4-15-10-19-17(13(2)3)12-20(15)11-16-9-14-7-5-6-8-18(14)21-16/h5-8,13,15-17,19H,4,9-12H2,1-3H3
InChIKeyKIKHHIJIWOYSBF-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.41
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine (PubChem CID 79206645) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine
PubChem CID79206645
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine
SMILESCCC1CNC(C(C)C)CN1CC1Cc2ccccc2S1
InChIInChI=1S/C18H28N2S/c1-4-15-10-19-17(13(2)3)12-20(15)11-16-9-14-7-5-6-8-18(14)21-16/h5-8,13,15-17,19H,4,9-12H2,1-3H3
InChIKeyKIKHHIJIWOYSBF-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine (CID 79206645) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine is CCC1CNC(C(C)C)CN1CC1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine?
The InChIKey is KIKHHIJIWOYSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-4-15-10-19-17(13(2)3)12-20(15)11-16-9-14-7-5-6-8-18(14)21-16/h5-8,13,15-17,19H,4,9-12H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine has a molecular weight of 304.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-ethyl-5-propan-2-ylpiperazine is sourced from PubChem (CID 79206645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).