3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

C21H25FN2O5S — CID 121397621

IUPAC3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OC3CCN(C(=O)OC(C)(C)C)CC3F)cc(C(=O)O)c2)s1
InChIInChI=1S/C21H25FN2O5S/c1-12-10-23-18(30-12)13-7-14(19(25)26)9-15(8-13)28-17-5-6-24(11-16(17)22)20(27)29-21(2,3)4/h7-10,16-17H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyVZQDXTAYOFQNCW-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.54
Rot. Bonds4

About 3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 121397621) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID121397621
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OC3CCN(C(=O)OC(C)(C)C)CC3F)cc(C(=O)O)c2)s1
InChIInChI=1S/C21H25FN2O5S/c1-12-10-23-18(30-12)13-7-14(19(25)26)9-15(8-13)28-17-5-6-24(11-16(17)22)20(27)29-21(2,3)4/h7-10,16-17H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyVZQDXTAYOFQNCW-UHFFFAOYSA-N
XLogP4.54
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (CID 121397621) is 3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-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-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is Cc1cnc(-c2cc(OC3CCN(C(=O)OC(C)(C)C)CC3F)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is VZQDXTAYOFQNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-12-10-23-18(30-12)13-7-14(19(25)26)9-15(8-13)28-17-5-6-24(11-16(17)22)20(27)29-21(2,3)4/h7-10,16-17H,5-6,11H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
3-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 436.51 g/mol, XLogP of 4.54, 4 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-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 121397621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).