2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C20H28N4O3S — CID 55454501

IUPAC2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)CSC(C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C20H28N4O3S/c1-6-24(12-16-7-9-17(10-8-16)23(4)5)19(25)13-28-15(3)20(26)21-18-11-14(2)27-22-18/h7-11,15H,6,12-13H2,1-5H3,(H,21,22,26)
InChIKeyOYTDOPIYCJCUDV-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.16
Rot. Bonds9

About 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 55454501) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID55454501
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)CSC(C)C(=O)Nc1cc(C)on1
InChIInChI=1S/C20H28N4O3S/c1-6-24(12-16-7-9-17(10-8-16)23(4)5)19(25)13-28-15(3)20(26)21-18-11-14(2)27-22-18/h7-11,15H,6,12-13H2,1-5H3,(H,21,22,26)
InChIKeyOYTDOPIYCJCUDV-UHFFFAOYSA-N
XLogP3.16
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide 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

4-[methyl-[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzamide
CID 55903057
2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 35615784
(2S)-2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51927010
(2S)-2-[2-[N-(furan-2-ylmethyl)-4-methylanilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51923026
2-[2-(ethoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47129265
(2R)-2-benzylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9459484
(2S)-2-[2-[2-[2-(4-ethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9472073
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55470219
(2R)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7959640
(2S)-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7935200
2-[2-(methoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51074464

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 55454501) is 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is CCN(Cc1ccc(N(C)C)cc1)C(=O)CSC(C)C(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is OYTDOPIYCJCUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-6-24(12-16-7-9-17(10-8-16)23(4)5)19(25)13-28-15(3)20(26)21-18-11-14(2)27-22-18/h7-11,15H,6,12-13H2,1-5H3,(H,21,22,26).
What are the key properties of 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 404.54 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 55454501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).