2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid

C18H24N2O2S — CID 122043138

IUPAC2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C18H24N2O2S/c1-2-20(12-18(21)22)15-7-9-19(10-8-15)11-14-13-23-17-6-4-3-5-16(14)17/h3-6,13,15H,2,7-12H2,1H3,(H,21,22)
InChIKeyLSPVJFNCYCODCQ-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.27
Rot. Bonds6

About 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid

2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 122043138) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid
PubChem CID122043138
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C18H24N2O2S/c1-2-20(12-18(21)22)15-7-9-19(10-8-15)11-14-13-23-17-6-4-3-5-16(14)17/h3-6,13,15H,2,7-12H2,1H3,(H,21,22)
InChIKeyLSPVJFNCYCODCQ-UHFFFAOYSA-N
XLogP3.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid (CID 122043138) is 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is LSPVJFNCYCODCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-2-20(12-18(21)22)15-7-9-19(10-8-15)11-14-13-23-17-6-4-3-5-16(14)17/h3-6,13,15H,2,7-12H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 332.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 122043138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).