[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium

C22H28N3OS+ — CID 8794438

IUPAC[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H27N3OS/c1-5-17-10-12-18(13-11-17)14-24(3)15-21(26)25(4)16(2)22-23-19-8-6-7-9-20(19)27-22/h6-13,16H,5,14-15H2,1-4H3/p+1/t16-/m0/s1
InChIKeyYJXQCVKVEKSVIM-INIZCTEOSA-O
MW382.55 g/mol
LogP3.09
Rot. Bonds7

About [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium

[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium (PubChem CID 8794438) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
PubChem CID8794438
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
SMILESCCc1ccc(C[NH+](C)CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H27N3OS/c1-5-17-10-12-18(13-11-17)14-24(3)15-21(26)25(4)16(2)22-23-19-8-6-7-9-20(19)27-22/h6-13,16H,5,14-15H2,1-4H3/p+1/t16-/m0/s1
InChIKeyYJXQCVKVEKSVIM-INIZCTEOSA-O
XLogP3.09
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium with MolForge

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8553035
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
CID 9047360
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 75509985
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium?
The IUPAC name of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium (CID 8794438) is [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium is CCc1ccc(C[NH+](C)CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium?
The InChIKey is YJXQCVKVEKSVIM-INIZCTEOSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-5-17-10-12-18(13-11-17)14-24(3)15-21(26)25(4)16(2)22-23-19-8-6-7-9-20(19)27-22/h6-13,16H,5,14-15H2,1-4H3/p+1/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium?
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium has a molecular weight of 382.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8794438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).