2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid

C21H25NO5S — CID 68534951

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(-c3ccsc3)ccc2C(=O)O)CC1
InChIInChI=1S/C21H25NO5S/c1-21(2,3)27-20(25)22-9-6-16(7-10-22)26-18-12-14(15-8-11-28-13-15)4-5-17(18)19(23)24/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyQOJFNGLSYMGICP-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.89
Rot. Bonds4

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid (PubChem CID 68534951) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid
PubChem CID68534951
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(-c3ccsc3)ccc2C(=O)O)CC1
InChIInChI=1S/C21H25NO5S/c1-21(2,3)27-20(25)22-9-6-16(7-10-22)26-18-12-14(15-8-11-28-13-15)4-5-17(18)19(23)24/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyQOJFNGLSYMGICP-UHFFFAOYSA-N
XLogP4.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid (CID 68534951) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid is CC(C)(C)OC(=O)N1CCC(Oc2cc(-c3ccsc3)ccc2C(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid?
The InChIKey is QOJFNGLSYMGICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-21(2,3)27-20(25)22-9-6-16(7-10-22)26-18-12-14(15-8-11-28-13-15)4-5-17(18)19(23)24/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid has a molecular weight of 403.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-thiophen-3-ylbenzoic acid is sourced from PubChem (CID 68534951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).