2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole

C15H19N5O2S — CID 140843380

IUPAC2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc(OCCCCCCN=[N+]=[N-])cc2)o1
InChIInChI=1S/C15H19N5O2S/c1-23-15-19-18-14(22-15)12-6-8-13(9-7-12)21-11-5-3-2-4-10-17-20-16/h6-9H,2-5,10-11H2,1H3
InChIKeyXQOQXJPKCDMTGP-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.71
Rot. Bonds10

About 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole

2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 140843380) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID140843380
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc(OCCCCCCN=[N+]=[N-])cc2)o1
InChIInChI=1S/C15H19N5O2S/c1-23-15-19-18-14(22-15)12-6-8-13(9-7-12)21-11-5-3-2-4-10-17-20-16/h6-9H,2-5,10-11H2,1H3
InChIKeyXQOQXJPKCDMTGP-UHFFFAOYSA-N
XLogP4.71
TPSA96.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177191463
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
CID 166491663
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
2-(4-methylphenyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 46409346
2-[3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine
CID 96663966
2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 167022112
ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
CID 166491662

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole (CID 140843380) is 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole is CSc1nnc(-c2ccc(OCCCCCCN=[N+]=[N-])cc2)o1.
What is the InChIKey of 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is XQOQXJPKCDMTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-23-15-19-18-14(22-15)12-6-8-13(9-7-12)21-11-5-3-2-4-10-17-20-16/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole?
2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 333.42 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 140843380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).