2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide

C21H23ClN4O3S — CID 34432340

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H23ClN4O3S/c1-25(2)17-8-4-15(5-9-17)12-26(3)20(27)14-30-21-24-23-19(29-21)13-28-18-10-6-16(22)7-11-18/h4-11H,12-14H2,1-3H3
InChIKeyUNCSPNLIEGOMMY-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.12
Rot. Bonds9

About 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide

2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide (PubChem CID 34432340) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
PubChem CID34432340
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H23ClN4O3S/c1-25(2)17-8-4-15(5-9-17)12-26(3)20(27)14-30-21-24-23-19(29-21)13-28-18-10-6-16(22)7-11-18/h4-11H,12-14H2,1-3H3
InChIKeyUNCSPNLIEGOMMY-UHFFFAOYSA-N
XLogP4.12
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 9404518
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
2-(4-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 78801070
methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
CID 55468208
2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 47004091
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2155842
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30173721
2-[[2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 9404514
1-(azepan-1-yl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3631317
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9345806
N-[(4-chlorophenyl)methyl]-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7683188

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide (CID 34432340) is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide is CN(Cc1ccc(N(C)C)cc1)C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
The InChIKey is UNCSPNLIEGOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-25(2)17-8-4-15(5-9-17)12-26(3)20(27)14-30-21-24-23-19(29-21)13-28-18-10-6-16(22)7-11-18/h4-11H,12-14H2,1-3H3.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide has a molecular weight of 446.96 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 34432340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).