N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide

C18H21N4O2+ — CID 87605191

IUPACN-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide
SMILESO=CNCc1cc(-c2ccc(C(N3CCC3)=[N+]3CCC3)cc2)no1
InChIInChI=1S/C18H20N4O2/c23-13-19-12-16-11-17(20-24-16)14-3-5-15(6-4-14)18(21-7-1-8-21)22-9-2-10-22/h3-6,11,13H,1-2,7-10,12H2/p+1
InChIKeyZIBXFNQOPMRLRE-UHFFFAOYSA-O
MW325.39 g/mol
LogP1.46
Rot. Bonds5

About N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide

N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide (PubChem CID 87605191) has the molecular formula C18H21N4O2+ and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide
PubChem CID87605191
Molecular FormulaC18H21N4O2+
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC NameN-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide
SMILESO=CNCc1cc(-c2ccc(C(N3CCC3)=[N+]3CCC3)cc2)no1
InChIInChI=1S/C18H20N4O2/c23-13-19-12-16-11-17(20-24-16)14-3-5-15(6-4-14)18(21-7-1-8-21)22-9-2-10-22/h3-6,11,13H,1-2,7-10,12H2/p+1
InChIKeyZIBXFNQOPMRLRE-UHFFFAOYSA-O
XLogP1.46
TPSA61.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 30760408
N',3-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide
CID 119130050
[3-(4-phenylmethoxyphenyl)-1,2-oxazol-5-yl]methyl pyrrolidine-1-carboxylate
CID 46893513
N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 91836336
3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
CID 43466304
[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134018458
2-[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134018590
1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656794
2-cyclopent-2-en-1-yl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
CID 71941652
N-(2-amino-2-oxoethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]benzamide
CID 167895771
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide?
The IUPAC name of N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide (CID 87605191) is N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide.
What is the SMILES notation for N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide?
The canonical SMILES for N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide is O=CNCc1cc(-c2ccc(C(N3CCC3)=[N+]3CCC3)cc2)no1.
What is the InChIKey of N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide?
The InChIKey is ZIBXFNQOPMRLRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O2/c23-13-19-12-16-11-17(20-24-16)14-3-5-15(6-4-14)18(21-7-1-8-21)22-9-2-10-22/h3-6,11,13H,1-2,7-10,12H2/p+1.
What are the key properties of N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide?
N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide has a molecular weight of 325.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide is sourced from PubChem (CID 87605191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).