4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde

C20H20N2O3S — CID 55753601

IUPAC4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nnc(CC(C)c2ccccc2)o1
InChIInChI=1S/C20H20N2O3S/c1-14(16-6-4-3-5-7-16)10-19-21-22-20(25-19)26-13-17-11-15(12-23)8-9-18(17)24-2/h3-9,11-12,14H,10,13H2,1-2H3
InChIKeyUHVHLDYLKMUDCQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.53
Rot. Bonds8

About 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde

4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde (PubChem CID 55753601) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde
PubChem CID55753601
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nnc(CC(C)c2ccccc2)o1
InChIInChI=1S/C20H20N2O3S/c1-14(16-6-4-3-5-7-16)10-19-21-22-20(25-19)26-13-17-11-15(12-23)8-9-18(17)24-2/h3-9,11-12,14H,10,13H2,1-2H3
InChIKeyUHVHLDYLKMUDCQ-UHFFFAOYSA-N
XLogP4.53
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
2-methyl-5-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 78766183
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 95351542
4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
CID 103706200
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
2-(2-phenylethylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 78766246
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 78766237
N-[1-(2-methoxyphenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78840908
2-(3-phenoxypropylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 75855804
2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazole
CID 124884904
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde (CID 55753601) is 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde is COc1ccc(C=O)cc1CSc1nnc(CC(C)c2ccccc2)o1.
What is the InChIKey of 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde?
The InChIKey is UHVHLDYLKMUDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14(16-6-4-3-5-7-16)10-19-21-22-20(25-19)26-13-17-11-15(12-23)8-9-18(17)24-2/h3-9,11-12,14H,10,13H2,1-2H3.
What are the key properties of 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde?
4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde has a molecular weight of 368.46 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde is sourced from PubChem (CID 55753601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).