[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C22H30N3O2S+ — CID 9040030

IUPAC[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCCN(CC)C(=O)[C@H](c1ccccc1)[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C22H29N3O2S/c1-5-25(6-2)22(27)21(17-12-8-7-9-13-17)24(3)16-20(26)23-18-14-10-11-15-19(18)28-4/h7-15,21H,5-6,16H2,1-4H3,(H,23,26)/p+1/t21-/m0/s1
InChIKeyLZAVKCVWGLTEQJ-NRFANRHFSA-O
MW400.57 g/mol
LogP2.47
Rot. Bonds9

About [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 9040030) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID9040030
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCCN(CC)C(=O)[C@H](c1ccccc1)[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C22H29N3O2S/c1-5-25(6-2)22(27)21(17-12-8-7-9-13-17)24(3)16-20(26)23-18-14-10-11-15-19(18)28-4/h7-15,21H,5-6,16H2,1-4H3,(H,23,26)/p+1/t21-/m0/s1
InChIKeyLZAVKCVWGLTEQJ-NRFANRHFSA-O
XLogP2.47
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium 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-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium
CID 9041416
[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814361
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
CID 8558970
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
[(2R)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 9036580
[2-(tert-butylamino)-2-oxoethyl]-[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl]-methylazanium
CID 8768622
[2-(2-ethylanilino)-2-oxoethyl]-methyl-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]azanium
CID 8789372
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307
2-(2-fluorophenyl)sulfanylethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558868

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 9040030) is [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CCN(CC)C(=O)[C@H](c1ccccc1)[NH+](C)CC(=O)Nc1ccccc1SC.
What is the InChIKey of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is LZAVKCVWGLTEQJ-NRFANRHFSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-5-25(6-2)22(27)21(17-12-8-7-9-13-17)24(3)16-20(26)23-18-14-10-11-15-19(18)28-4/h7-15,21H,5-6,16H2,1-4H3,(H,23,26)/p+1/t21-/m0/s1.
What are the key properties of [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9040030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).