3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide

C21H21N3O4S — CID 74907288

IUPAC3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(Cc3ccc(SC)cc3)o2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-26-17-10-6-14(12-18(17)27-2)7-11-19(25)22-21-24-23-20(28-21)13-15-4-8-16(29-3)9-5-15/h4-12H,13H2,1-3H3,(H,22,24,25)
InChIKeyDBJDCDWUWDJTTA-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.05
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 74907288) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID74907288
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(Cc3ccc(SC)cc3)o2)cc1OC
InChIInChI=1S/C21H21N3O4S/c1-26-17-10-6-14(12-18(17)27-2)7-11-19(25)22-21-24-23-20(28-21)13-15-4-8-16(29-3)9-5-15/h4-12H,13H2,1-3H3,(H,22,24,25)
InChIKeyDBJDCDWUWDJTTA-UHFFFAOYSA-N
XLogP4.05
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 73340027
7-methoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43973948
(E)-N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-phenylprop-2-enamide
CID 16917343
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 74908813
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 26619354
3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74907270
2-(4-methylphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974150
3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974124
3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962001
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
3-(3,4-dimethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4534960
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 43975517

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 74907288) is 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2nnc(Cc3ccc(SC)cc3)o2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is DBJDCDWUWDJTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-26-17-10-6-14(12-18(17)27-2)7-11-19(25)22-21-24-23-20(28-21)13-15-4-8-16(29-3)9-5-15/h4-12H,13H2,1-3H3,(H,22,24,25).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 411.48 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 74907288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).