2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole

C29H46N2OS — CID 59928886

IUPAC2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCCCCCCOc1ccc(-c2nnc(C3CCC(CCCCC)CC3)s2)cc1
InChIInChI=1S/C29H46N2OS/c1-3-5-7-8-9-10-11-13-23-32-27-21-19-26(20-22-27)29-31-30-28(33-29)25-17-15-24(16-18-25)14-12-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyFGLFYLPMCAAMMT-UHFFFAOYSA-N
MW470.77 g/mol
LogP9.58
Rot. Bonds16

About 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole

2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole (PubChem CID 59928886) has the molecular formula C29H46N2OS and a molecular weight of 470.77 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
PubChem CID59928886
Molecular FormulaC29H46N2OS
Molecular Weight470.77 g/mol
Exact Mass470.33
IUPAC Name2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCCCCCCOc1ccc(-c2nnc(C3CCC(CCCCC)CC3)s2)cc1
InChIInChI=1S/C29H46N2OS/c1-3-5-7-8-9-10-11-13-23-32-27-21-19-26(20-22-27)29-31-30-28(33-29)25-17-15-24(16-18-25)14-12-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyFGLFYLPMCAAMMT-UHFFFAOYSA-N
XLogP9.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-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

Related Compounds

2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
CID 153428373
2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole
CID 15597073
2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 19739061
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole
CID 15597091
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole (CID 59928886) is 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole is CCCCCCCCCCOc1ccc(-c2nnc(C3CCC(CCCCC)CC3)s2)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole?
The InChIKey is FGLFYLPMCAAMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2OS/c1-3-5-7-8-9-10-11-13-23-32-27-21-19-26(20-22-27)29-31-30-28(33-29)25-17-15-24(16-18-25)14-12-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3.
What are the key properties of 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole?
2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole has a molecular weight of 470.77 g/mol, XLogP of 9.58, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole is sourced from PubChem (CID 59928886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).