2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid

C14H22N2O2S — CID 82894801

IUPAC2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCN1CCC(CNCc2ccc(CC(=O)O)s2)CC1
InChIInChI=1S/C14H22N2O2S/c1-16-6-4-11(5-7-16)9-15-10-13-3-2-12(19-13)8-14(17)18/h2-3,11,15H,4-10H2,1H3,(H,17,18)
InChIKeyLEFGWCANXPGXRL-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.81
Rot. Bonds6

About 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894801) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894801
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCN1CCC(CNCc2ccc(CC(=O)O)s2)CC1
InChIInChI=1S/C14H22N2O2S/c1-16-6-4-11(5-7-16)9-15-10-13-3-2-12(19-13)8-14(17)18/h2-3,11,15H,4-10H2,1H3,(H,17,18)
InChIKeyLEFGWCANXPGXRL-UHFFFAOYSA-N
XLogP1.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 106023950
methyl 2-[5-[[(1-methylpiperidin-3-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82893926
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
CID 113478646
2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 107386051
2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82886267
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 102835162
2-[5-[[(1-propylpiperidin-4-yl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894407
2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894664
methyl 2-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894526
5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106137091
2-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetic acid
CID 113450026
2-[5-[[(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894323

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (CID 82894801) is 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is CN1CCC(CNCc2ccc(CC(=O)O)s2)CC1.
What is the InChIKey of 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is LEFGWCANXPGXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-16-6-4-11(5-7-16)9-15-10-13-3-2-12(19-13)8-14(17)18/h2-3,11,15H,4-10H2,1H3,(H,17,18).
What are the key properties of 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 282.41 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).