3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid

C17H20ClN3O3 — CID 21088639

IUPAC3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid
SMILESCN1CCN(c2nc(-c3ccc(Cl)cc3)c(CCC(=O)O)o2)CC1
InChIInChI=1S/C17H20ClN3O3/c1-20-8-10-21(11-9-20)17-19-16(12-2-4-13(18)5-3-12)14(24-17)6-7-15(22)23/h2-5H,6-11H2,1H3,(H,22,23)
InChIKeySJUBTFFZMYPUSD-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.76
Rot. Bonds5

About 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid

3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid (PubChem CID 21088639) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid
PubChem CID21088639
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid
SMILESCN1CCN(c2nc(-c3ccc(Cl)cc3)c(CCC(=O)O)o2)CC1
InChIInChI=1S/C17H20ClN3O3/c1-20-8-10-21(11-9-20)17-19-16(12-2-4-13(18)5-3-12)14(24-17)6-7-15(22)23/h2-5H,6-11H2,1H3,(H,22,23)
InChIKeySJUBTFFZMYPUSD-UHFFFAOYSA-N
XLogP2.76
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid (CID 21088639) is 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid is CN1CCN(c2nc(-c3ccc(Cl)cc3)c(CCC(=O)O)o2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is SJUBTFFZMYPUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-20-8-10-21(11-9-20)17-19-16(12-2-4-13(18)5-3-12)14(24-17)6-7-15(22)23/h2-5H,6-11H2,1H3,(H,22,23).
What are the key properties of 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid?
3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 349.82 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 21088639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).