2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole

C27H36N2OS — CID 14418890

IUPAC2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3nnc(CCCCC)s3)cc2)cc1
InChIInChI=1S/C27H36N2OS/c1-3-5-7-8-9-11-21-30-25-19-17-23(18-20-25)22-13-15-24(16-14-22)27-29-28-26(31-27)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3
InChIKeyMBTSOMQUXCHZFL-UHFFFAOYSA-N
MW436.67 g/mol
LogP8.34
Rot. Bonds14

About 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole

2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole (PubChem CID 14418890) has the molecular formula C27H36N2OS and a molecular weight of 436.67 g/mol. Its IUPAC name is 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
PubChem CID14418890
Molecular FormulaC27H36N2OS
Molecular Weight436.67 g/mol
Exact Mass436.25
IUPAC Name2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3nnc(CCCCC)s3)cc2)cc1
InChIInChI=1S/C27H36N2OS/c1-3-5-7-8-9-11-21-30-25-19-17-23(18-20-25)22-13-15-24(16-14-22)27-29-28-26(31-27)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3
InChIKeyMBTSOMQUXCHZFL-UHFFFAOYSA-N
XLogP8.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-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-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
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
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole (CID 14418890) is 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole is CCCCCCCCOc1ccc(-c2ccc(-c3nnc(CCCCC)s3)cc2)cc1.
What is the InChIKey of 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole?
The InChIKey is MBTSOMQUXCHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2OS/c1-3-5-7-8-9-11-21-30-25-19-17-23(18-20-25)22-13-15-24(16-14-22)27-29-28-26(31-27)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3.
What are the key properties of 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole?
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole has a molecular weight of 436.67 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole is sourced from PubChem (CID 14418890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).