2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C15H16N4O5S — CID 127046547

IUPAC2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(C3CCCCC3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5S/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-25-15-17-16-14(24-15)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyAJIJHFUTPZTDLS-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.23
Rot. Bonds6

About 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 127046547) has the molecular formula C15H16N4O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID127046547
Molecular FormulaC15H16N4O5S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Name2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(C3CCCCC3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5S/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-25-15-17-16-14(24-15)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyAJIJHFUTPZTDLS-UHFFFAOYSA-N
XLogP4.23
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl-5-[(4-nitrobenzyl)sulfanyl]-1,3,4-oxadiazole
CID 2712501
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 86301077
1-[5-(4-Nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-propan-2-one
CID 1467909
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole
CID 127046546
2-[5-(4-Benzylpiperazin-1-yl)pentyl]-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 137635737
2-Cyclohexylsulfanyl-5-(3,5-dinitrophenyl)-1,3,4-oxadiazole
CID 137661640
2-[(3-Nitrophenyl)methyl]-5-propylsulfanyl-1,3,4-oxadiazole
CID 56968612
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
CID 86301076
2-[5-(4-Nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-propionamide
CID 3219534
2-[5-(4-Benzylpiperazin-1-yl)pentyl]-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole;dihydrochloride
CID 137635736
4-[5-[5-[(3,5-Dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentyl]morpholine
CID 137643941
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(5-piperidin-1-ylpentyl)-1,3,4-oxadiazole
CID 137632860

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 127046547) is 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cc(CSc2nnc(C3CCCCC3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is AJIJHFUTPZTDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S/c20-18(21)12-6-10(7-13(8-12)19(22)23)9-25-15-17-16-14(24-15)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2.
What are the key properties of 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 364.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 127046547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).