3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

C22H27FN2O5S — CID 121397436

IUPAC3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OCC3(F)CCCN(C(=O)OC(C)(C)C)C3)cc(C(=O)O)c2)s1
InChIInChI=1S/C22H27FN2O5S/c1-14-11-24-18(31-14)15-8-16(19(26)27)10-17(9-15)29-13-22(23)6-5-7-25(12-22)20(28)30-21(2,3)4/h8-11H,5-7,12-13H2,1-4H3,(H,26,27)
InChIKeyVLNUKUZICOEYHO-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.93
Rot. Bonds5

About 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 121397436) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID121397436
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OCC3(F)CCCN(C(=O)OC(C)(C)C)C3)cc(C(=O)O)c2)s1
InChIInChI=1S/C22H27FN2O5S/c1-14-11-24-18(31-14)15-8-16(19(26)27)10-17(9-15)29-13-22(23)6-5-7-25(12-22)20(28)30-21(2,3)4/h8-11H,5-7,12-13H2,1-4H3,(H,26,27)
InChIKeyVLNUKUZICOEYHO-UHFFFAOYSA-N
XLogP4.93
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic 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 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (CID 121397436) is 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is Cc1cnc(-c2cc(OCC3(F)CCCN(C(=O)OC(C)(C)C)C3)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is VLNUKUZICOEYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-14-11-24-18(31-14)15-8-16(19(26)27)10-17(9-15)29-13-22(23)6-5-7-25(12-22)20(28)30-21(2,3)4/h8-11H,5-7,12-13H2,1-4H3,(H,26,27).
What are the key properties of 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 450.53 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 121397436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).