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

C21H24N4O4S — CID 17474863

IUPAC2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc(N(C)C)cc3)o2)c(OC)c1
InChIInChI=1S/C21H24N4O4S/c1-13(19(26)22-14-6-8-15(9-7-14)25(2)3)30-21-24-23-20(29-21)17-11-10-16(27-4)12-18(17)28-5/h6-13H,1-5H3,(H,22,26)
InChIKeySRUJUPKTJOJRTD-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.94
Rot. Bonds8

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

2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 17474863) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
PubChem CID17474863
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc(N(C)C)cc3)o2)c(OC)c1
InChIInChI=1S/C21H24N4O4S/c1-13(19(26)22-14-6-8-15(9-7-14)25(2)3)30-21-24-23-20(29-21)17-11-10-16(27-4)12-18(17)28-5/h6-13H,1-5H3,(H,22,26)
InChIKeySRUJUPKTJOJRTD-UHFFFAOYSA-N
XLogP3.94
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 25353607
(2S)-N-(4-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7534374
N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18286458
(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-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9382728
(2R)-N-(cyclopentylcarbamoyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9382731
4-[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide
CID 24980925
N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78765954
(2R)-N-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7458502
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9262466
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 3186837

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?
The IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide (CID 17474863) is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc(N(C)C)cc3)o2)c(OC)c1.
What is the InChIKey of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?
The InChIKey is SRUJUPKTJOJRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13(19(26)22-14-6-8-15(9-7-14)25(2)3)30-21-24-23-20(29-21)17-11-10-16(27-4)12-18(17)28-5/h6-13H,1-5H3,(H,22,26).
What are the key properties of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 428.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 17474863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).