2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

C25H31N3O4S — CID 20860109

IUPAC2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NCCCN(C)c3ccccc3)c(C)o2)cc1OC
InChIInChI=1S/C25H31N3O4S/c1-18-21(27-25(32-18)19-11-12-22(30-3)23(15-19)31-4)16-33-17-24(29)26-13-8-14-28(2)20-9-6-5-7-10-20/h5-7,9-12,15H,8,13-14,16-17H2,1-4H3,(H,26,29)
InChIKeyXZLXDRUWJOUACX-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.54
Rot. Bonds12

About 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (PubChem CID 20860109) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
PubChem CID20860109
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NCCCN(C)c3ccccc3)c(C)o2)cc1OC
InChIInChI=1S/C25H31N3O4S/c1-18-21(27-25(32-18)19-11-12-22(30-3)23(15-19)31-4)16-33-17-24(29)26-13-8-14-28(2)20-9-6-5-7-10-20/h5-7,9-12,15H,8,13-14,16-17H2,1-4H3,(H,26,29)
InChIKeyXZLXDRUWJOUACX-UHFFFAOYSA-N
XLogP4.54
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide 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

1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one
CID 149258280
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20860061
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 6619445
2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 20860212
N-(3-ethoxypropyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860328
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-(N-methylanilino)propyl]piperidine-4-carboxamide
CID 20859831
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-propylacetamide
CID 4638993
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-ethoxypropyl)acetamide
CID 20860569
2-(2-methoxyphenyl)-N-[3-(N-methylanilino)propyl]acetamide
CID 31103541
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20860128
[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methanamine;hydrochloride
CID 45156819
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860045

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (CID 20860109) is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is COc1ccc(-c2nc(CSCC(=O)NCCCN(C)c3ccccc3)c(C)o2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The InChIKey is XZLXDRUWJOUACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18-21(27-25(32-18)19-11-12-22(30-3)23(15-19)31-4)16-33-17-24(29)26-13-8-14-28(2)20-9-6-5-7-10-20/h5-7,9-12,15H,8,13-14,16-17H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide has a molecular weight of 469.61 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is sourced from PubChem (CID 20860109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).