[5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide

C18H18N4O — CID 134840261

IUPAC[5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide
SMILESCC1=NN(c2ccc(C)cc2)C(NC#N)(c2ccc(C)cc2)O1
InChIInChI=1S/C18H18N4O/c1-13-4-8-16(9-5-13)18(20-12-19)22(21-15(3)23-18)17-10-6-14(2)7-11-17/h4-11,20H,1-3H3
InChIKeyIGXOHQMWBHXLEP-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.35
Rot. Bonds3

About [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide

[5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide (PubChem CID 134840261) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide.

Molecular Properties

Compound Name[5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide
PubChem CID134840261
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name[5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide
SMILESCC1=NN(c2ccc(C)cc2)C(NC#N)(c2ccc(C)cc2)O1
InChIInChI=1S/C18H18N4O/c1-13-4-8-16(9-5-13)18(20-12-19)22(21-15(3)23-18)17-10-6-14(2)7-11-17/h4-11,20H,1-3H3
InChIKeyIGXOHQMWBHXLEP-UHFFFAOYSA-N
XLogP3.35
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylphenyl)-3-{[(4-methylphenyl)amino]methyl}-1,3,4-oxadiazole-2(3H)-thione
CID 694207
5-methyl-N,3-diphenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
CID 139237691
5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
CID 139237692
N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline
CID 59956652
2,2-dimethyl-N,5-diphenyl-1,3,4-oxadiazole-3-carboxamide
CID 59956654
N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane
CID 91483922

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide?
The IUPAC name of [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide (CID 134840261) is [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide.
What is the SMILES notation for [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide?
The canonical SMILES for [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide is CC1=NN(c2ccc(C)cc2)C(NC#N)(c2ccc(C)cc2)O1.
What is the InChIKey of [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide?
The InChIKey is IGXOHQMWBHXLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-13-4-8-16(9-5-13)18(20-12-19)22(21-15(3)23-18)17-10-6-14(2)7-11-17/h4-11,20H,1-3H3.
What are the key properties of [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide?
[5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide has a molecular weight of 306.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide is sourced from PubChem (CID 134840261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).