2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid

C25H27FN4O3 — CID 18693394

IUPAC2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1onc(/N=C(\N)N2CCCCC2)c1CC(=O)O
InChIInChI=1S/C25H27FN4O3/c1-16(18-10-11-19(21(26)14-18)17-8-4-2-5-9-17)23-20(15-22(31)32)24(29-33-23)28-25(27)30-12-6-3-7-13-30/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3,(H,31,32)(H2,27,28,29)
InChIKeyOENZZZJFDMAGLE-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.69
Rot. Bonds6

About 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid

2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (PubChem CID 18693394) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
PubChem CID18693394
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1onc(/N=C(\N)N2CCCCC2)c1CC(=O)O
InChIInChI=1S/C25H27FN4O3/c1-16(18-10-11-19(21(26)14-18)17-8-4-2-5-9-17)23-20(15-22(31)32)24(29-33-23)28-25(27)30-12-6-3-7-13-30/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3,(H,31,32)(H2,27,28,29)
InChIKeyOENZZZJFDMAGLE-UHFFFAOYSA-N
XLogP4.69
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid (CID 18693394) is 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1onc(/N=C(\N)N2CCCCC2)c1CC(=O)O.
What is the InChIKey of 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
The InChIKey is OENZZZJFDMAGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16(18-10-11-19(21(26)14-18)17-8-4-2-5-9-17)23-20(15-22(31)32)24(29-33-23)28-25(27)30-12-6-3-7-13-30/h2,4-5,8-11,14,16H,3,6-7,12-13,15H2,1H3,(H,31,32)(H2,27,28,29).
What are the key properties of 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid?
2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid has a molecular weight of 450.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[amino(piperidin-1-yl)methylidene]amino]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 18693394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).