2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C20H15N3O3S — CID 7715911

IUPAC2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESC[C@@H](Sc1ccc2ccccc2c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H15N3O3S/c1-13(27-18-11-8-14-4-2-3-5-16(14)12-18)19-21-22-20(26-19)15-6-9-17(10-7-15)23(24)25/h2-13H,1H3/t13-/m1/s1
InChIKeySVHOHSBBYKRAAE-CYBMUJFWSA-N
MW377.43 g/mol
LogP5.65
Rot. Bonds5

About 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 7715911) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID7715911
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESC[C@@H](Sc1ccc2ccccc2c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H15N3O3S/c1-13(27-18-11-8-14-4-2-3-5-16(14)12-18)19-21-22-20(26-19)15-6-9-17(10-7-15)23(24)25/h2-13H,1H3/t13-/m1/s1
InChIKeySVHOHSBBYKRAAE-CYBMUJFWSA-N
XLogP5.65
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.43
LogP ≤ 55.65
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-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51209500
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124
2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 7716406
2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 7715395
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-[(1S)-1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 40633514
2-(4-methoxyphenyl)-5-[(1R)-1-phenylsulfanylethyl]-1,3,4-oxadiazole
CID 9007491
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-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 18776603

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 7715911) is 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is C[C@@H](Sc1ccc2ccccc2c1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is SVHOHSBBYKRAAE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-13(27-18-11-8-14-4-2-3-5-16(14)12-18)19-21-22-20(26-19)15-6-9-17(10-7-15)23(24)25/h2-13H,1H3/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 377.43 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7715911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).