2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole

C22H26N2S — CID 3813759

IUPAC2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole
SMILESCc1ccc(C2=NNC(C)(c3ccc(C4CCCCC4)cc3)S2)cc1
InChIInChI=1S/C22H26N2S/c1-16-8-10-19(11-9-16)21-23-24-22(2,25-21)20-14-12-18(13-15-20)17-6-4-3-5-7-17/h8-15,17,24H,3-7H2,1-2H3
InChIKeyNFJLLURVSWCMMA-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.91
Rot. Bonds3

About 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole

2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole (PubChem CID 3813759) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole
PubChem CID3813759
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC Name2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole
SMILESCc1ccc(C2=NNC(C)(c3ccc(C4CCCCC4)cc3)S2)cc1
InChIInChI=1S/C22H26N2S/c1-16-8-10-19(11-9-16)21-23-24-22(2,25-21)20-14-12-18(13-15-20)17-6-4-3-5-7-17/h8-15,17,24H,3-7H2,1-2H3
InChIKeyNFJLLURVSWCMMA-UHFFFAOYSA-N
XLogP5.91
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole?
The IUPAC name of 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole (CID 3813759) is 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole is Cc1ccc(C2=NNC(C)(c3ccc(C4CCCCC4)cc3)S2)cc1.
What is the InChIKey of 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole?
The InChIKey is NFJLLURVSWCMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S/c1-16-8-10-19(11-9-16)21-23-24-22(2,25-21)20-14-12-18(13-15-20)17-6-4-3-5-7-17/h8-15,17,24H,3-7H2,1-2H3.
What are the key properties of 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole?
2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole has a molecular weight of 350.53 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenyl)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazole is sourced from PubChem (CID 3813759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).