N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

C22H29N3O2S — CID 4562513

IUPACN-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCCC(C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C22H29N3O2S/c1-5-16(2)17-10-6-7-11-18(17)23-21(26)14-25(3)15-22(27)24-19-12-8-9-13-20(19)28-4/h6-13,16H,5,14-15H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyISHFCLFRCOONAQ-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.43
Rot. Bonds9

About N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (PubChem CID 4562513) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
PubChem CID4562513
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCCC(C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C22H29N3O2S/c1-5-16(2)17-10-6-7-11-18(17)23-21(26)14-25(3)15-22(27)24-19-12-8-9-13-20(19)28-4/h6-13,16H,5,14-15H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyISHFCLFRCOONAQ-UHFFFAOYSA-N
XLogP4.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (CID 4562513) is N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is CCC(C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SC.
What is the InChIKey of N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The InChIKey is ISHFCLFRCOONAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-5-16(2)17-10-6-7-11-18(17)23-21(26)14-25(3)15-22(27)24-19-12-8-9-13-20(19)28-4/h6-13,16H,5,14-15H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide has a molecular weight of 399.56 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 4562513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).