[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate

C21H22N2O3S — CID 8602522

IUPAC[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCC(=O)N(C)[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C21H22N2O3S/c1-14-8-4-5-9-16(14)12-20(25)26-13-19(24)23(3)15(2)21-22-17-10-6-7-11-18(17)27-21/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1
InChIKeyPVNZFQNTMLSGMO-OAHLLOKOSA-N
MW382.49 g/mol
LogP3.91
Rot. Bonds6

About [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate

[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate (PubChem CID 8602522) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
PubChem CID8602522
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCC(=O)N(C)[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C21H22N2O3S/c1-14-8-4-5-9-16(14)12-20(25)26-13-19(24)23(3)15(2)21-22-17-10-6-7-11-18(17)27-21/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1
InChIKeyPVNZFQNTMLSGMO-OAHLLOKOSA-N
XLogP3.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate with MolForge

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 9417362
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8637269
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511706
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8637037

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
The IUPAC name of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate (CID 8602522) is [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
The canonical SMILES for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate is Cc1ccccc1CC(=O)OCC(=O)N(C)[C@H](C)c1nc2ccccc2s1.
What is the InChIKey of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
The InChIKey is PVNZFQNTMLSGMO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-8-4-5-9-16(14)12-20(25)26-13-19(24)23(3)15(2)21-22-17-10-6-7-11-18(17)27-21/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate has a molecular weight of 382.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate is sourced from PubChem (CID 8602522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).