1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid

C18H18N2O4S — CID 2813186

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1
InChIInChI=1S/C18H18N2O4S/c21-17(20-6-3-11(4-7-20)18(22)23)14-10-25-16(19-14)13-1-2-15-12(9-13)5-8-24-15/h1-2,9-11H,3-8H2,(H,22,23)
InChIKeyLGVNGMWVNWKZMC-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.68
Rot. Bonds3

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid

1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid (PubChem CID 2813186) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
PubChem CID2813186
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1
InChIInChI=1S/C18H18N2O4S/c21-17(20-6-3-11(4-7-20)18(22)23)14-10-25-16(19-14)13-1-2-15-12(9-13)5-8-24-15/h1-2,9-11H,3-8H2,(H,22,23)
InChIKeyLGVNGMWVNWKZMC-UHFFFAOYSA-N
XLogP2.68
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid (CID 2813186) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is LGVNGMWVNWKZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-17(20-6-3-11(4-7-20)18(22)23)14-10-25-16(19-14)13-1-2-15-12(9-13)5-8-24-15/h1-2,9-11H,3-8H2,(H,22,23).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2813186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).