N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide

C21H23N3O3S — CID 43974396

IUPACN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-5-16(12-15(14)2)13-20-23-24-21(27-20)22-19(25)10-11-28-18-8-6-17(26-3)7-9-18/h4-9,12H,10-11,13H2,1-3H3,(H,22,24,25)
InChIKeyQERLSCQEMLEGDQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.41
Rot. Bonds8

About N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide

N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 43974396) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID43974396
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-5-16(12-15(14)2)13-20-23-24-21(27-20)22-19(25)10-11-28-18-8-6-17(26-3)7-9-18/h4-9,12H,10-11,13H2,1-3H3,(H,22,24,25)
InChIKeyQERLSCQEMLEGDQ-UHFFFAOYSA-N
XLogP4.41
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974366
3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974124
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43975482
3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974667
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 16917950
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974330
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 43975494
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 43974430
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,5-dimethoxybenzamide
CID 43974265
2-(4-methoxyphenyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 44921707
3-(4-methoxyphenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974123
2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974941

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide (CID 43974396) is N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)cc1.
What is the InChIKey of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is QERLSCQEMLEGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-4-5-16(12-15(14)2)13-20-23-24-21(27-20)22-19(25)10-11-28-18-8-6-17(26-3)7-9-18/h4-9,12H,10-11,13H2,1-3H3,(H,22,24,25).
What are the key properties of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide?
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 397.50 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 43974396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).