4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine

C22H16Cl3N5O — CID 89192783

IUPAC4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine
SMILESC=C(Nc1cc(-c2nnc(Nc3cccc(Cl)c3)o2)ccc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H16Cl3N5O/c1-12(20-16(24)6-3-7-17(20)25)27-19-10-13(8-9-18(19)26)21-29-30-22(31-21)28-15-5-2-4-14(23)11-15/h2-11,27H,1,26H2,(H,28,30)
InChIKeyQCGWIAQDKJBNNG-UHFFFAOYSA-N
MW472.76 g/mol
LogP7.11
Rot. Bonds6

About 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine

4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine (PubChem CID 89192783) has the molecular formula C22H16Cl3N5O and a molecular weight of 472.76 g/mol. Its IUPAC name is 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine
PubChem CID89192783
Molecular FormulaC22H16Cl3N5O
Molecular Weight472.76 g/mol
Exact Mass471.04
IUPAC Name4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine
SMILESC=C(Nc1cc(-c2nnc(Nc3cccc(Cl)c3)o2)ccc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H16Cl3N5O/c1-12(20-16(24)6-3-7-17(20)25)27-19-10-13(8-9-18(19)26)21-29-30-22(31-21)28-15-5-2-4-14(23)11-15/h2-11,27H,1,26H2,(H,28,30)
InChIKeyQCGWIAQDKJBNNG-UHFFFAOYSA-N
XLogP7.11
TPSA89.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]benzene-1,2-diamine
CID 66966375
4-chloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]phenol
CID 176729719
5-(3-chlorophenyl)-N-dianilinophosphoryl-1,3,4-oxadiazol-2-amine
CID 12533203
5-[4-(5-anilino-1,3,4-oxadiazol-2-yl)phenyl]-N-phenyl-1,3,4-oxadiazol-2-amine
CID 11463599
4-N-[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
CID 167447147
N,5-diphenyl-1,3,4-oxadiazol-2-amine
CID 12616884
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 22060846
4-amino-3-(3-chloroanilino)benzoic acid
CID 82785514
N-[3-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]phenyl]-5-phenylpentanamide
CID 10277548
N-(4-bromophenyl)-5-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 70676807
N-(2-chloro-4-pyridinyl)-5-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
CID 25235257
3-chloro-N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7655642

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine?
The IUPAC name of 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine (CID 89192783) is 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine?
The canonical SMILES for 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine is C=C(Nc1cc(-c2nnc(Nc3cccc(Cl)c3)o2)ccc1N)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine?
The InChIKey is QCGWIAQDKJBNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N5O/c1-12(20-16(24)6-3-7-17(20)25)27-19-10-13(8-9-18(19)26)21-29-30-22(31-21)28-15-5-2-4-14(23)11-15/h2-11,27H,1,26H2,(H,28,30).
What are the key properties of 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine?
4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine has a molecular weight of 472.76 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-2-N-[1-(2,6-dichlorophenyl)ethenyl]benzene-1,2-diamine is sourced from PubChem (CID 89192783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).