methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium

C22H28N3O2S+ — CID 9166290

IUPACmethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H27N3O2S/c1-25(15-22(27)24-19-11-5-6-13-20(19)28-2)14-21(26)23-18-12-7-9-16-8-3-4-10-17(16)18/h3-6,8,10-11,13,18H,7,9,12,14-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t18-/m0/s1
InChIKeyYJILPHXGEXEWQE-SFHVURJKSA-O
MW398.55 g/mol
LogP2.06
Rot. Bonds7

About methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium

methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium (PubChem CID 9166290) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
PubChem CID9166290
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H27N3O2S/c1-25(15-22(27)24-19-11-5-6-13-20(19)28-2)14-21(26)23-18-12-7-9-16-8-3-4-10-17(16)18/h3-6,8,10-11,13,18H,7,9,12,14-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t18-/m0/s1
InChIKeyYJILPHXGEXEWQE-SFHVURJKSA-O
XLogP2.06
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9049425
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9198773
(2-chlorophenyl)methyl-methyl-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9058009
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 8961887
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9295679
(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 2532930
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium
CID 9104939
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 8780128
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 75805478
methyl-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-[(2-piperidin-1-ylphenyl)methyl]azanium
CID 9296476
2-[methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9348085

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium?
The IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium (CID 9166290) is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium.
What is the SMILES notation for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium?
The canonical SMILES for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium?
The InChIKey is YJILPHXGEXEWQE-SFHVURJKSA-O. The full InChI is InChI=1S/C22H27N3O2S/c1-25(15-22(27)24-19-11-5-6-13-20(19)28-2)14-21(26)23-18-12-7-9-16-8-3-4-10-17(16)18/h3-6,8,10-11,13,18H,7,9,12,14-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t18-/m0/s1.
What are the key properties of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium?
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium has a molecular weight of 398.55 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium is sourced from PubChem (CID 9166290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).