(4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene

C21H25N5OS — CID 101148826

IUPAC(4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene
SMILESCCCCCCCCOc1ccc(/N=N/c2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C21H25N5OS/c1-2-3-4-5-6-7-16-27-19-10-8-18(9-11-19)23-25-21-26-24-20(28-21)17-12-14-22-15-13-17/h8-15H,2-7,16H2,1H3/b25-23+
InChIKeyFKLUUJNZQUJLFF-WJTDDFOZSA-N
MW395.53 g/mol
LogP6.75
Rot. Bonds11

About (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene

(4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene (PubChem CID 101148826) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene.

Molecular Properties

Compound Name(4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene
PubChem CID101148826
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name(4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene
SMILESCCCCCCCCOc1ccc(/N=N/c2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C21H25N5OS/c1-2-3-4-5-6-7-16-27-19-10-8-18(9-11-19)23-25-21-26-24-20(28-21)17-12-14-22-15-13-17/h8-15H,2-7,16H2,1H3/b25-23+
InChIKeyFKLUUJNZQUJLFF-WJTDDFOZSA-N
XLogP6.75
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene 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

(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
CID 102093355
(4-hexoxyphenyl)-(4-pyridin-4-ylphenyl)diazene
CID 118469809
(4-heptoxyphenyl)-pyridin-4-yldiazene
CID 132541807
(4-dodecoxyphenyl)-[4-(6-pyridin-4-ylhexoxy)phenyl]diazene
CID 86093178
bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 101189422
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
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

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene?
The IUPAC name of (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene (CID 101148826) is (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene.
What is the SMILES notation for (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene?
The canonical SMILES for (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene is CCCCCCCCOc1ccc(/N=N/c2nnc(-c3ccncc3)s2)cc1.
What is the InChIKey of (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene?
The InChIKey is FKLUUJNZQUJLFF-WJTDDFOZSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-2-3-4-5-6-7-16-27-19-10-8-18(9-11-19)23-25-21-26-24-20(28-21)17-12-14-22-15-13-17/h8-15H,2-7,16H2,1H3/b25-23+.
What are the key properties of (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene?
(4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene has a molecular weight of 395.53 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene is sourced from PubChem (CID 101148826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).