N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide

C27H22N4O3 — CID 45129246

IUPACN-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(C)cc2)c2oc(-c3ccc(C)cc3)nc2C#N)cc1
InChIInChI=1S/C27H22N4O3/c1-18-4-10-21(11-5-18)25-30-24(16-28)27(34-25)31(26(32)22-12-6-19(2)7-13-22)29-17-20-8-14-23(33-3)15-9-20/h4-15,17H,1-3H3/b29-17+
InChIKeyNQIXMROSZSCJPO-STBIYBPSSA-N
MW450.50 g/mol
LogP5.52
Rot. Bonds6

About N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide

N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide (PubChem CID 45129246) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
PubChem CID45129246
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC NameN-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(C)cc2)c2oc(-c3ccc(C)cc3)nc2C#N)cc1
InChIInChI=1S/C27H22N4O3/c1-18-4-10-21(11-5-18)25-30-24(16-28)27(34-25)31(26(32)22-12-6-19(2)7-13-22)29-17-20-8-14-23(33-3)15-9-20/h4-15,17H,1-3H3/b29-17+
InChIKeyNQIXMROSZSCJPO-STBIYBPSSA-N
XLogP5.52
TPSA91.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-2-phenyl-1,3-oxazol-5-yl)-4-methylbenzohydrazide
CID 15892647
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 42587110
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
2-(4-methoxyphenyl)-5-(4-methylanilino)-1,3-oxazole-4-carbonitrile
CID 23736098
N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942313
4-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945865
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942006

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide (CID 45129246) is N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide is COc1ccc(/C=N/N(C(=O)c2ccc(C)cc2)c2oc(-c3ccc(C)cc3)nc2C#N)cc1.
What is the InChIKey of N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide?
The InChIKey is NQIXMROSZSCJPO-STBIYBPSSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-18-4-10-21(11-5-18)25-30-24(16-28)27(34-25)31(26(32)22-12-6-19(2)7-13-22)29-17-20-8-14-23(33-3)15-9-20/h4-15,17H,1-3H3/b29-17+.
What are the key properties of N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide?
N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide has a molecular weight of 450.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 45129246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).