3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

C18H20N2O4S — CID 121397723

IUPAC3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCC(=O)N1CCC(Oc2cc(C(=O)O)cc(-c3ncc(C)s3)c2)CC1
InChIInChI=1S/C18H20N2O4S/c1-11-10-19-17(25-11)13-7-14(18(22)23)9-16(8-13)24-15-3-5-20(6-4-15)12(2)21/h7-10,15H,3-6H2,1-2H3,(H,22,23)
InChIKeyKLHAETCZBNMYKR-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.21
Rot. Bonds4

About 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 121397723) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID121397723
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCC(=O)N1CCC(Oc2cc(C(=O)O)cc(-c3ncc(C)s3)c2)CC1
InChIInChI=1S/C18H20N2O4S/c1-11-10-19-17(25-11)13-7-14(18(22)23)9-16(8-13)24-15-3-5-20(6-4-15)12(2)21/h7-10,15H,3-6H2,1-2H3,(H,22,23)
InChIKeyKLHAETCZBNMYKR-UHFFFAOYSA-N
XLogP3.21
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (CID 121397723) is 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is CC(=O)N1CCC(Oc2cc(C(=O)O)cc(-c3ncc(C)s3)c2)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is KLHAETCZBNMYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11-10-19-17(25-11)13-7-14(18(22)23)9-16(8-13)24-15-3-5-20(6-4-15)12(2)21/h7-10,15H,3-6H2,1-2H3,(H,22,23).
What are the key properties of 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 360.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 121397723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).