N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide

C23H19Cl2N3O2 — CID 89184689

IUPACN-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide
SMILESC=C/C(Cl)=C(NC(=O)c1ccc(-c2cc(-c3cnco3)ccc2C)cc1)\C(Cl)=C/N
InChIInChI=1S/C23H19Cl2N3O2/c1-3-19(24)22(20(25)11-26)28-23(29)16-8-6-15(7-9-16)18-10-17(5-4-14(18)2)21-12-27-13-30-21/h3-13H,1,26H2,2H3,(H,28,29)/b20-11+,22-19-
InChIKeyUMCRWHQKVYUOPD-DXXWJJALSA-N
MW440.33 g/mol
LogP5.72
Rot. Bonds6

About N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide

N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide (PubChem CID 89184689) has the molecular formula C23H19Cl2N3O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide
PubChem CID89184689
Molecular FormulaC23H19Cl2N3O2
Molecular Weight440.33 g/mol
Exact Mass439.09
IUPAC NameN-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide
SMILESC=C/C(Cl)=C(NC(=O)c1ccc(-c2cc(-c3cnco3)ccc2C)cc1)\C(Cl)=C/N
InChIInChI=1S/C23H19Cl2N3O2/c1-3-19(24)22(20(25)11-26)28-23(29)16-8-6-15(7-9-16)18-10-17(5-4-14(18)2)21-12-27-13-30-21/h3-13H,1,26H2,2H3,(H,28,29)/b20-11+,22-19-
InChIKeyUMCRWHQKVYUOPD-DXXWJJALSA-N
XLogP5.72
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]phenyl]hydrazine
CID 59004533
1-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 22316930
4-(1,3-oxazol-5-yl)-N-prop-2-ynylbenzamide
CID 47262158
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-(1,3-oxazol-5-yl)benzamide
CID 167815020
N-[2-(methylamino)propyl]-4-(1,3-oxazol-5-yl)benzamide
CID 120826619
1-[[4-(1,3-oxazol-5-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 71938400
4-iodo-N-[4-(1,3-oxazol-5-yl)phenyl]benzamide
CID 60811320
N-(2-chloro-5-methylsulfonylphenyl)-4-(1,3-oxazol-5-yl)benzamide
CID 75479712
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
CID 55996026
[2-(4-chloroanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
CID 55835848
N-(2,2-dimethyl-3-phenylpropyl)-4-(1,3-oxazol-5-yl)benzamide
CID 86965796
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-(1,3-oxazol-5-yl)benzamide
CID 55836198

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide?
The IUPAC name of N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide (CID 89184689) is N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide.
What is the SMILES notation for N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide?
The canonical SMILES for N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide is C=C/C(Cl)=C(NC(=O)c1ccc(-c2cc(-c3cnco3)ccc2C)cc1)\C(Cl)=C/N.
What is the InChIKey of N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide?
The InChIKey is UMCRWHQKVYUOPD-DXXWJJALSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2/c1-3-19(24)22(20(25)11-26)28-23(29)16-8-6-15(7-9-16)18-10-17(5-4-14(18)2)21-12-27-13-30-21/h3-13H,1,26H2,2H3,(H,28,29)/b20-11+,22-19-.
What are the key properties of N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide?
N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide has a molecular weight of 440.33 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1-amino-2,4-dichlorohexa-1,3,5-trien-3-yl]-4-[2-methyl-5-(1,3-oxazol-5-yl)phenyl]benzamide is sourced from PubChem (CID 89184689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).