5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid

C24H25FN4O3 — CID 18693385

IUPAC5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1noc(/N=C(\N)N2CCCCC2)c1C(=O)O
InChIInChI=1S/C24H25FN4O3/c1-15(17-10-11-18(19(25)14-17)16-8-4-2-5-9-16)21-20(23(30)31)22(32-28-21)27-24(26)29-12-6-3-7-13-29/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H2,26,27)(H,30,31)
InChIKeyBRHXHXBXAMVPQW-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.76
Rot. Bonds5

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

5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 18693385) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID18693385
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1noc(/N=C(\N)N2CCCCC2)c1C(=O)O
InChIInChI=1S/C24H25FN4O3/c1-15(17-10-11-18(19(25)14-17)16-8-4-2-5-9-16)21-20(23(30)31)22(32-28-21)27-24(26)29-12-6-3-7-13-29/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H2,26,27)(H,30,31)
InChIKeyBRHXHXBXAMVPQW-UHFFFAOYSA-N
XLogP4.76
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.76
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 5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid (CID 18693385) is 5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1noc(/N=C(\N)N2CCCCC2)c1C(=O)O.
What is the InChIKey of 5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is BRHXHXBXAMVPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-15(17-10-11-18(19(25)14-17)16-8-4-2-5-9-16)21-20(23(30)31)22(32-28-21)27-24(26)29-12-6-3-7-13-29/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H2,26,27)(H,30,31).
What are the key properties of 5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid?
5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 436.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 18693385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).