5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole

C27H38N2S — CID 54065392

IUPAC5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole
SMILESCCCCCCCCc1ccc(C2C=NN(c3ccc(CCCCC)cc3)S2)cc1
InChIInChI=1S/C27H38N2S/c1-3-5-7-8-9-11-13-23-14-18-25(19-15-23)27-22-28-29(30-27)26-20-16-24(17-21-26)12-10-6-4-2/h14-22,27H,3-13H2,1-2H3
InChIKeyMCOPWKLKAMGVMJ-UHFFFAOYSA-N
MW422.68 g/mol
LogP8.52
Rot. Bonds13

About 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole

5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole (PubChem CID 54065392) has the molecular formula C27H38N2S and a molecular weight of 422.68 g/mol. Its IUPAC name is 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole.

Molecular Properties

Compound Name5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole
PubChem CID54065392
Molecular FormulaC27H38N2S
Molecular Weight422.68 g/mol
Exact Mass422.28
IUPAC Name5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole
SMILESCCCCCCCCc1ccc(C2C=NN(c3ccc(CCCCC)cc3)S2)cc1
InChIInChI=1S/C27H38N2S/c1-3-5-7-8-9-11-13-23-14-18-25(19-15-23)27-22-28-29(30-27)26-20-16-24(17-21-26)12-10-6-4-2/h14-22,27H,3-13H2,1-2H3
InChIKeyMCOPWKLKAMGVMJ-UHFFFAOYSA-N
XLogP8.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908390
2,7-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908906
3,6-bis(4-methylphenyl)-2H-tetrazine
CID 22216066
5-(4-ethylphenyl)-2-(4-octylphenyl)-5H-thiadiazole
CID 53678817
2-(4-hexylphenyl)-5-(4-octylphenyl)-5H-thiadiazole
CID 53805381
5-[4-(4-cyclohexylbutyl)phenyl]-2-(4-hexylphenyl)-5H-thiadiazole
CID 53808315
2-(4-ethylphenyl)-5-(4-octylphenyl)-5H-thiadiazole
CID 53810948
2-(4-nonylphenyl)-5-(4-propylphenyl)-5H-thiadiazole
CID 53813467
2,5-diphenyl-5H-thiadiazole
CID 53865261
5-(4-octylphenyl)-2-(4-propylphenyl)-5H-thiadiazole
CID 53902382
2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole
CID 54086678
2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole
CID 54441279

Frequently Asked Questions

What is the IUPAC name of 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole?
The IUPAC name of 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole (CID 54065392) is 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole.
What is the SMILES notation for 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole?
The canonical SMILES for 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole is CCCCCCCCc1ccc(C2C=NN(c3ccc(CCCCC)cc3)S2)cc1.
What is the InChIKey of 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole?
The InChIKey is MCOPWKLKAMGVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2S/c1-3-5-7-8-9-11-13-23-14-18-25(19-15-23)27-22-28-29(30-27)26-20-16-24(17-21-26)12-10-6-4-2/h14-22,27H,3-13H2,1-2H3.
What are the key properties of 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole?
5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole has a molecular weight of 422.68 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole is sourced from PubChem (CID 54065392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).