2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole

C26H26N2O4S — CID 20655135

IUPAC2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole
SMILESCOCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(COOC)cc4)s3)cc2)cc1
InChIInChI=1S/C26H26N2O4S/c1-29-16-3-17-31-24-14-12-21(13-15-24)20-8-10-23(11-9-20)26-28-27-25(33-26)22-6-4-19(5-7-22)18-32-30-2/h4-15H,3,16-18H2,1-2H3
InChIKeyQELNVPJRIWJFFG-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.03
Rot. Bonds11

About 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole

2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 20655135) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole
PubChem CID20655135
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole
SMILESCOCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(COOC)cc4)s3)cc2)cc1
InChIInChI=1S/C26H26N2O4S/c1-29-16-3-17-31-24-14-12-21(13-15-24)20-8-10-23(11-9-20)26-28-27-25(33-26)22-6-4-19(5-7-22)18-32-30-2/h4-15H,3,16-18H2,1-2H3
InChIKeyQELNVPJRIWJFFG-UHFFFAOYSA-N
XLogP6.03
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine
CID 98017803
[6-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]naphthalen-2-yl]methanediol
CID 20655231
1-(chloromethyl)-4-(3-methoxypropoxy)benzene
CID 60925978
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
5-[4-(methoxymethoxy)phenyl]-1,3,4-thiadiazol-2-amine
CID 84616743
ethane;4-(3-methoxypropoxy)phenol
CID 143283309
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
2-[4-(3-methoxypropoxy)phenyl]ethanethioamide
CID 60926331
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
4-(3-methoxypropoxy)-N-[4-[2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]ethyl]phenyl]peroxyaniline
CID 144875519
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole (CID 20655135) is 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole is COCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(COOC)cc4)s3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is QELNVPJRIWJFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-29-16-3-17-31-24-14-12-21(13-15-24)20-8-10-23(11-9-20)26-28-27-25(33-26)22-6-4-19(5-7-22)18-32-30-2/h4-15H,3,16-18H2,1-2H3.
What are the key properties of 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole?
2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 462.57 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methoxypropoxy)phenyl]phenyl]-5-[4-(methylperoxymethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 20655135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).