2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole

C20H21N3O3S — CID 7716406

IUPAC2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)c(C)c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1C
InChIInChI=1S/C20H21N3O3S/c1-11-10-12(2)14(4)18(13(11)3)27-15(5)19-21-22-20(26-19)16-6-8-17(9-7-16)23(24)25/h6-10,15H,1-5H3/t15-/m0/s1
InChIKeyPSOFBQXOLRALDM-HNNXBMFYSA-N
MW383.47 g/mol
LogP5.73
Rot. Bonds5

About 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole (PubChem CID 7716406) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
PubChem CID7716406
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
SMILESCc1cc(C)c(C)c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1C
InChIInChI=1S/C20H21N3O3S/c1-11-10-12(2)14(4)18(13(11)3)27-15(5)19-21-22-20(26-19)16-6-8-17(9-7-16)23(24)25/h6-10,15H,1-5H3/t15-/m0/s1
InChIKeyPSOFBQXOLRALDM-HNNXBMFYSA-N
XLogP5.73
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7715911
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
2-[(1R)-1-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8988381
2-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46825361
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51209500
2-[(1S)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 41104276
2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 7715395
2-[(1S)-1-(1-adamantylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8513538
2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9417645

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole (CID 7716406) is 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole is Cc1cc(C)c(C)c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1C.
What is the InChIKey of 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole?
The InChIKey is PSOFBQXOLRALDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11-10-12(2)14(4)18(13(11)3)27-15(5)19-21-22-20(26-19)16-6-8-17(9-7-16)23(24)25/h6-10,15H,1-5H3/t15-/m0/s1.
What are the key properties of 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole has a molecular weight of 383.47 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 7716406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).