2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole

C21H23N3O4S — CID 90155725

IUPAC2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
SMILESCCC(Sc1nnc(-c2ccc(C(C)OC)cc2C)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O4S/c1-5-19(16-7-6-8-17(12-16)24(25)26)29-21-23-22-20(28-21)18-10-9-15(11-13(18)2)14(3)27-4/h6-12,14,19H,5H2,1-4H3
InChIKeyFRVQNKTYKCTFMV-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.90
Rot. Bonds8

About 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole

2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 90155725) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
PubChem CID90155725
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
SMILESCCC(Sc1nnc(-c2ccc(C(C)OC)cc2C)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O4S/c1-5-19(16-7-6-8-17(12-16)24(25)26)29-21-23-22-20(28-21)18-10-9-15(11-13(18)2)14(3)27-4/h6-12,14,19H,5H2,1-4H3
InChIKeyFRVQNKTYKCTFMV-UHFFFAOYSA-N
XLogP5.90
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
CID 90155729
2-(2,4-dimethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18092321
2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18091401
2-(3-chlorophenyl)-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 9382570
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 46531374
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7683083
(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345082
(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9344925
2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 29312294
(2R)-N-(4-ethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344072
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343682
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole (CID 90155725) is 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole is CCC(Sc1nnc(-c2ccc(C(C)OC)cc2C)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is FRVQNKTYKCTFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-5-19(16-7-6-8-17(12-16)24(25)26)29-21-23-22-20(28-21)18-10-9-15(11-13(18)2)14(3)27-4/h6-12,14,19H,5H2,1-4H3.
What are the key properties of 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole?
2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 413.50 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90155725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).