2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide

C22H29N3O2S — CID 78676271

IUPAC2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(C)C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H29N3O2S/c1-14-11-15(2)21(16(3)12-14)24-22(27)17(4)25(5)13-20(26)23-18-9-7-8-10-19(18)28-6/h7-12,17H,13H2,1-6H3,(H,23,26)(H,24,27)
InChIKeySJCIEQZHVKFVJQ-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.23
Rot. Bonds7

About 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide

2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 78676271) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID78676271
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(C)C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C22H29N3O2S/c1-14-11-15(2)21(16(3)12-14)24-22(27)17(4)25(5)13-20(26)23-18-9-7-8-10-19(18)28-6/h7-12,17H,13H2,1-6H3,(H,23,26)(H,24,27)
InChIKeySJCIEQZHVKFVJQ-UHFFFAOYSA-N
XLogP4.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 42911688
(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8815206
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 42912128
(2R)-N-ethyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 8814350
2-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 38211944
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46561779
(2R)-N-(2-methoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 7986544
(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 9105046
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 4879334
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-naphthalen-2-ylpropanamide
CID 46801974
(2R)-N-ethyl-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propanamide
CID 8622377
(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348098

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide (CID 78676271) is 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide is CSc1ccccc1NC(=O)CN(C)C(C)C(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is SJCIEQZHVKFVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-14-11-15(2)21(16(3)12-14)24-22(27)17(4)25(5)13-20(26)23-18-9-7-8-10-19(18)28-6/h7-12,17H,13H2,1-6H3,(H,23,26)(H,24,27).
What are the key properties of 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide?
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 399.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 78676271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).