3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid

C17H18N2O4S — CID 69058411

IUPAC3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(C2CCCN(C(=O)OCc3ccccc3)C2)ns1
InChIInChI=1S/C17H18N2O4S/c20-16(21)15-9-14(18-24-15)13-7-4-8-19(10-13)17(22)23-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,20,21)
InChIKeyQXIAYOAPHWCDAR-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.36
Rot. Bonds4

About 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid

3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid (PubChem CID 69058411) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid
PubChem CID69058411
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(C2CCCN(C(=O)OCc3ccccc3)C2)ns1
InChIInChI=1S/C17H18N2O4S/c20-16(21)15-9-14(18-24-15)13-7-4-8-19(10-13)17(22)23-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,20,21)
InChIKeyQXIAYOAPHWCDAR-UHFFFAOYSA-N
XLogP3.36
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid (CID 69058411) is 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid is O=C(O)c1cc(C2CCCN(C(=O)OCc3ccccc3)C2)ns1.
What is the InChIKey of 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is QXIAYOAPHWCDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-16(21)15-9-14(18-24-15)13-7-4-8-19(10-13)17(22)23-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,20,21).
What are the key properties of 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid?
3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 69058411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).