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

C26H42N2OS — CID 56978549

IUPAC2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
SMILESCCCCCCCCCCOc1ccc(-c2nnc(CCCCCCCC)s2)cc1
InChIInChI=1S/C26H42N2OS/c1-3-5-7-9-11-12-14-16-22-29-24-20-18-23(19-21-24)26-28-27-25(30-26)17-15-13-10-8-6-4-2/h18-21H,3-17,22H2,1-2H3
InChIKeyJGVKFCYHLXRMEF-UHFFFAOYSA-N
MW430.70 g/mol
LogP8.63
Rot. Bonds18

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

2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole (PubChem CID 56978549) has the molecular formula C26H42N2OS and a molecular weight of 430.70 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
PubChem CID56978549
Molecular FormulaC26H42N2OS
Molecular Weight430.70 g/mol
Exact Mass430.30
IUPAC Name2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
SMILESCCCCCCCCCCOc1ccc(-c2nnc(CCCCCCCC)s2)cc1
InChIInChI=1S/C26H42N2OS/c1-3-5-7-9-11-12-14-16-22-29-24-20-18-23(19-21-24)26-28-27-25(30-26)17-15-13-10-8-6-4-2/h18-21H,3-17,22H2,1-2H3
InChIKeyJGVKFCYHLXRMEF-UHFFFAOYSA-N
XLogP8.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(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
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole (CID 56978549) is 2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole is CCCCCCCCCCOc1ccc(-c2nnc(CCCCCCCC)s2)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole?
The InChIKey is JGVKFCYHLXRMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2OS/c1-3-5-7-9-11-12-14-16-22-29-24-20-18-23(19-21-24)26-28-27-25(30-26)17-15-13-10-8-6-4-2/h18-21H,3-17,22H2,1-2H3.
What are the key properties of 2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole?
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole has a molecular weight of 430.70 g/mol, XLogP of 8.63, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole is sourced from PubChem (CID 56978549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).