5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid

C24H25FN4O4 — CID 18693809

IUPAC5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESC=NC(N)(c1onc(C(C)c2ccc(-c3ccccc3)c(F)c2)c1C(=O)O)N1CCOCC1
InChIInChI=1S/C24H25FN4O4/c1-15(17-8-9-18(19(25)14-17)16-6-4-3-5-7-16)21-20(23(30)31)22(33-28-21)24(26,27-2)29-10-12-32-13-11-29/h3-9,14-15H,2,10-13,26H2,1H3,(H,30,31)
InChIKeyJXOQCZCWNLVEJR-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.43
Rot. Bonds7

About 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid

5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 18693809) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID18693809
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESC=NC(N)(c1onc(C(C)c2ccc(-c3ccccc3)c(F)c2)c1C(=O)O)N1CCOCC1
InChIInChI=1S/C24H25FN4O4/c1-15(17-8-9-18(19(25)14-17)16-6-4-3-5-7-16)21-20(23(30)31)22(33-28-21)24(26,27-2)29-10-12-32-13-11-29/h3-9,14-15H,2,10-13,26H2,1H3,(H,30,31)
InChIKeyJXOQCZCWNLVEJR-UHFFFAOYSA-N
XLogP3.43
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-[(1R)-1-(oxane-4-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368287
3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368377
5-[(1R)-1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 75368401
5-[(1R)-1-(cyclohexylmethylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 75368404
3-methyl-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368391
5-[(1R)-1-[(4-fluorophenyl)methylamino]ethyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 75368191
5-[(E)-[amino(morpholin-4-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid
CID 18693334
2-[[5-[1-(3-Fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine
CID 18693359
5-[(E)-[amino(piperidin-1-yl)methylidene]amino]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid
CID 18693385
2-[5-[Amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
CID 18693400
[5-[Amino-(methylideneamino)-piperidin-1-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]methanol
CID 18693438
2-[3-[Amino-(methylideneamino)-piperidin-1-ylmethyl]-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]acetic acid
CID 18693463

Frequently Asked Questions

What is the IUPAC name of 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid (CID 18693809) is 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid is C=NC(N)(c1onc(C(C)c2ccc(-c3ccccc3)c(F)c2)c1C(=O)O)N1CCOCC1.
What is the InChIKey of 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is JXOQCZCWNLVEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-15(17-8-9-18(19(25)14-17)16-6-4-3-5-7-16)21-20(23(30)31)22(33-28-21)24(26,27-2)29-10-12-32-13-11-29/h3-9,14-15H,2,10-13,26H2,1H3,(H,30,31).
What are the key properties of 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid?
5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(methylideneamino)-morpholin-4-ylmethyl]-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 18693809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).