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

C20H28N4O5S — CID 127046546

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole
SMILESCCCCCCCCCCCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H28N4O5S/c1-2-3-4-5-6-7-8-9-10-11-19-21-22-20(29-19)30-15-16-12-17(23(25)26)14-18(13-16)24(27)28/h12-14H,2-11,15H2,1H3
InChIKeyHAMHTPDVFDRHSE-UHFFFAOYSA-N
MW436.53 g/mol
LogP6.25
Rot. Bonds15

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

2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole (PubChem CID 127046546) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole
PubChem CID127046546
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole
SMILESCCCCCCCCCCCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H28N4O5S/c1-2-3-4-5-6-7-8-9-10-11-19-21-22-20(29-19)30-15-16-12-17(23(25)26)14-18(13-16)24(27)28/h12-14H,2-11,15H2,1H3
InChIKeyHAMHTPDVFDRHSE-UHFFFAOYSA-N
XLogP6.25
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

2-Benzyl-5-[(4-nitrobenzyl)sulfanyl]-1,3,4-oxadiazole
CID 2712501
1-[5-(4-Nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-propan-2-one
CID 1467909
2-Cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 127046547
2-[5-(4-Benzylpiperazin-1-yl)pentyl]-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 137635737
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
N,N-Dimethyl-2-[5-(4-nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 1467910
2-[5-(4-Nitro-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-propionamide
CID 3219534
4-[5-[5-[(3,5-Dinitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pentyl]morpholine
CID 137643941
2-Methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1467973
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(5-piperidin-1-ylpentyl)-1,3,4-oxadiazole
CID 137632860
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-[5-(4-methylpiperazin-1-yl)pentyl]-1,3,4-oxadiazole
CID 137641419

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole (CID 127046546) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole is CCCCCCCCCCCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole?
The InChIKey is HAMHTPDVFDRHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-2-3-4-5-6-7-8-9-10-11-19-21-22-20(29-19)30-15-16-12-17(23(25)26)14-18(13-16)24(27)28/h12-14H,2-11,15H2,1H3.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole?
2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole has a molecular weight of 436.53 g/mol, XLogP of 6.25, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-undecyl-1,3,4-oxadiazole is sourced from PubChem (CID 127046546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).