N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C20H18N4O4S — CID 18286458

IUPACN-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(C#N)c3)o2)c(OC)c1
InChIInChI=1S/C20H18N4O4S/c1-12(18(25)22-14-6-4-5-13(9-14)11-21)29-20-24-23-19(28-20)16-8-7-15(26-2)10-17(16)27-3/h4-10,12H,1-3H3,(H,22,25)
InChIKeyIKHJHYQJDLTMRR-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.74
Rot. Bonds7

About N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 18286458) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID18286458
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(C#N)c3)o2)c(OC)c1
InChIInChI=1S/C20H18N4O4S/c1-12(18(25)22-14-6-4-5-13(9-14)11-21)29-20-24-23-19(28-20)16-8-7-15(26-2)10-17(16)27-3/h4-10,12H,1-3H3,(H,22,25)
InChIKeyIKHJHYQJDLTMRR-UHFFFAOYSA-N
XLogP3.74
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(4-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7534374
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 17474863
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 25353607
(2R)-N-(3-cyanophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7808581
(2R)-N-(3-cyanophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7412435
N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78765954
N-(3-cyanophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 17459603
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9382701
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 9382687
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7562766
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9382728
4-[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide
CID 24980925

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 18286458) is N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(C#N)c3)o2)c(OC)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is IKHJHYQJDLTMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-12(18(25)22-14-6-4-5-13(9-14)11-21)29-20-24-23-19(28-20)16-8-7-15(26-2)10-17(16)27-3/h4-10,12H,1-3H3,(H,22,25).
What are the key properties of N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 410.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 18286458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).