5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid

C13H19NO4S — CID 123120833

IUPAC5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)CCN2CCCCC2)o1
InChIInChI=1S/C13H19NO4S/c15-13(16)12-5-4-11(18-12)10-19(17)9-8-14-6-2-1-3-7-14/h4-5H,1-3,6-10H2,(H,15,16)
InChIKeyJKUHYFIHJPPLMU-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.71
Rot. Bonds6

About 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid

5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid (PubChem CID 123120833) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid
PubChem CID123120833
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)CCN2CCCCC2)o1
InChIInChI=1S/C13H19NO4S/c15-13(16)12-5-4-11(18-12)10-19(17)9-8-14-6-2-1-3-7-14/h4-5H,1-3,6-10H2,(H,15,16)
InChIKeyJKUHYFIHJPPLMU-UHFFFAOYSA-N
XLogP1.71
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284
5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123106052
5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid
CID 82323103
5-(cyclopropylmethyl)furan-2-carboxylic acid
CID 83815892
5-[(2-hydrazinyl-2-oxoethyl)sulfinylmethyl]furan-2-carboxylic acid
CID 123122626
5-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxylic acid
CID 139348467
5-[(3-hydroxypiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 61434674
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122705
5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 46371008
5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 92730218
5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid
CID 123122722

Frequently Asked Questions

What is the IUPAC name of 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid (CID 123120833) is 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)CCN2CCCCC2)o1.
What is the InChIKey of 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid?
The InChIKey is JKUHYFIHJPPLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c15-13(16)12-5-4-11(18-12)10-19(17)9-8-14-6-2-1-3-7-14/h4-5H,1-3,6-10H2,(H,15,16).
What are the key properties of 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid?
5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid has a molecular weight of 285.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperidin-1-ylethylsulfinylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 123120833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).