ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C20H28N3O3S+ — CID 8772899

IUPACethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H27N3O3S/c1-4-26-20(25)15-9-11-23(12-10-15)13-18(24)22(3)14(2)19-21-16-7-5-6-8-17(16)27-19/h5-8,14-15H,4,9-13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyOIVFXNOVRINWRY-AWEZNQCLSA-O
MW390.53 g/mol
LogP1.67
Rot. Bonds6

About ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8772899) has the molecular formula C20H28N3O3S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8772899
Molecular FormulaC20H28N3O3S+
Molecular Weight390.53 g/mol
Exact Mass390.18
IUPAC Nameethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H27N3O3S/c1-4-26-20(25)15-9-11-23(12-10-15)13-18(24)22(3)14(2)19-21-16-7-5-6-8-17(16)27-19/h5-8,14-15H,4,9-13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyOIVFXNOVRINWRY-AWEZNQCLSA-O
XLogP1.67
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754564
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 11931563
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-methylacetamide
CID 8786547
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
methyl (3R)-2-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 11932099
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
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-(2-propoxyphenoxy)acetamide
CID 9468803

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8772899) is ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)CC1.
What is the InChIKey of ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is OIVFXNOVRINWRY-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H27N3O3S/c1-4-26-20(25)15-9-11-23(12-10-15)13-18(24)22(3)14(2)19-21-16-7-5-6-8-17(16)27-19/h5-8,14-15H,4,9-13H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8772899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).