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

C19H19N3O4S — CID 90155729

IUPAC2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
SMILESCCC(Sc1nnc(-c2ccc(OC)cc2C)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4S/c1-4-17(13-6-5-7-14(11-13)22(23)24)27-19-21-20-18(26-19)16-9-8-15(25-3)10-12(16)2/h5-11,17H,4H2,1-3H3
InChIKeyWBCDBBLGKLNFRH-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.21
Rot. Bonds7

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

2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 90155729) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
PubChem CID90155729
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
SMILESCCC(Sc1nnc(-c2ccc(OC)cc2C)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O4S/c1-4-17(13-6-5-7-14(11-13)22(23)24)27-19-21-20-18(26-19)16-9-8-15(25-3)10-12(16)2/h5-11,17H,4H2,1-3H3
InChIKeyWBCDBBLGKLNFRH-UHFFFAOYSA-N
XLogP5.21
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.21
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-(1-methoxyethyl)-2-methylphenyl]-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole
CID 90155725
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
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7683083
2-(3-chlorophenyl)-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 9382570
2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 29312294
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 46531374
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9344925
8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 16960574
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
(2R)-N-(4-ethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344072

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole (CID 90155729) is 2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole is CCC(Sc1nnc(-c2ccc(OC)cc2C)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is WBCDBBLGKLNFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-17(13-6-5-7-14(11-13)22(23)24)27-19-21-20-18(26-19)16-9-8-15(25-3)10-12(16)2/h5-11,17H,4H2,1-3H3.
What are the key properties of 2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole?
2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 385.45 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)-5-[1-(3-nitrophenyl)propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90155729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).