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

C24H38N2OS — CID 18997761

IUPAC2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
SMILESCCCCCCCCCCOc1ccc(-c2nnc(CCCCCC)s2)cc1
InChIInChI=1S/C24H38N2OS/c1-3-5-7-9-10-11-12-14-20-27-22-18-16-21(17-19-22)24-26-25-23(28-24)15-13-8-6-4-2/h16-19H,3-15,20H2,1-2H3
InChIKeyWVMFPUIZJODHPB-UHFFFAOYSA-N
MW402.65 g/mol
LogP7.85
Rot. Bonds16

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

2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole (PubChem CID 18997761) has the molecular formula C24H38N2OS and a molecular weight of 402.65 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
PubChem CID18997761
Molecular FormulaC24H38N2OS
Molecular Weight402.65 g/mol
Exact Mass402.27
IUPAC Name2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
SMILESCCCCCCCCCCOc1ccc(-c2nnc(CCCCCC)s2)cc1
InChIInChI=1S/C24H38N2OS/c1-3-5-7-9-10-11-12-14-20-27-22-18-16-21(17-19-22)24-26-25-23(28-24)15-13-8-6-4-2/h16-19H,3-15,20H2,1-2H3
InChIKeyWVMFPUIZJODHPB-UHFFFAOYSA-N
XLogP7.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 57.85
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-hexyl-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-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
2-decyl-5-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 67829710
2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 19739061
2-[4-(4-hept-2-enoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 54061444
ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate
CID 10393046
2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
CID 19979815
2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037405
(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
CID 102093355
2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole (CID 18997761) is 2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole is CCCCCCCCCCOc1ccc(-c2nnc(CCCCCC)s2)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole?
The InChIKey is WVMFPUIZJODHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2OS/c1-3-5-7-9-10-11-12-14-20-27-22-18-16-21(17-19-22)24-26-25-23(28-24)15-13-8-6-4-2/h16-19H,3-15,20H2,1-2H3.
What are the key properties of 2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole?
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole has a molecular weight of 402.65 g/mol, XLogP of 7.85, 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-hexyl-1,3,4-thiadiazole is sourced from PubChem (CID 18997761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).