5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one

C22H22N4O4 — CID 160735005

IUPAC5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one
SMILESO=C(CCCCN(Cc1cnoc1)Cc1cnoc1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C22H22N4O4/c27-21(20-10-22(30-25-20)19-6-2-1-3-7-19)8-4-5-9-26(13-17-11-23-28-15-17)14-18-12-24-29-16-18/h1-3,6-7,10-12,15-16H,4-5,8-9,13-14H2
InChIKeyRUVHJTXFOLZBNN-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.37
Rot. Bonds11

About 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one

5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one (PubChem CID 160735005) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one.

Molecular Properties

Compound Name5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one
PubChem CID160735005
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one
SMILESO=C(CCCCN(Cc1cnoc1)Cc1cnoc1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C22H22N4O4/c27-21(20-10-22(30-25-20)19-6-2-1-3-7-19)8-4-5-9-26(13-17-11-23-28-15-17)14-18-12-24-29-16-18/h1-3,6-7,10-12,15-16H,4-5,8-9,13-14H2
InChIKeyRUVHJTXFOLZBNN-UHFFFAOYSA-N
XLogP4.37
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-3-methyl-4-[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-YL]-1,2-oxazole
CID 50809068
3,5-Dimethyl-4-[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-YL]-1,2-oxazole
CID 50809185
7-[5-(4-Fluorophenyl)-1,2-oxazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
CID 146336458
7-[5-(2-Fluorophenyl)-1,2-oxazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
CID 146336525
N-[3-[bis(1,2-oxazol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 60167692
N-[3-[bis(1,2-oxazol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 60167599
N-[3-(1,2-oxazol-4-ylmethylamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 60167737
N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 118901801
7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;N-methylmethanamine
CID 153399898
7-[5-(2-Fluorophenyl)-1,2-oxazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;formonitrile
CID 153399969
methane;2-(1-methyl-3H-2,1-benzoxaborol-6-yl)-1-(1,2-oxazol-5-yl)ethanone;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(1,2-oxazol-3-yl)ethanone
CID 159443698
1-(5-Phenyl-1,2-oxazol-3-yl)-7-pyrrolidin-1-ylheptane-1,7-dione
CID 161225854

Frequently Asked Questions

What is the IUPAC name of 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one?
The IUPAC name of 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one (CID 160735005) is 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one.
What is the SMILES notation for 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one?
The canonical SMILES for 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one is O=C(CCCCN(Cc1cnoc1)Cc1cnoc1)c1cc(-c2ccccc2)on1.
What is the InChIKey of 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one?
The InChIKey is RUVHJTXFOLZBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-21(20-10-22(30-25-20)19-6-2-1-3-7-19)8-4-5-9-26(13-17-11-23-28-15-17)14-18-12-24-29-16-18/h1-3,6-7,10-12,15-16H,4-5,8-9,13-14H2.
What are the key properties of 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one?
5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one has a molecular weight of 406.44 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one is sourced from PubChem (CID 160735005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).