4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride

C15H23Cl2N3O2S — CID 120594823

IUPAC4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
SMILESCOC(CN)CC(=O)N(C)C(C)c1nc2ccccc2s1.Cl.Cl
InChIInChI=1S/C15H21N3O2S.2ClH/c1-10(18(2)14(19)8-11(9-16)20-3)15-17-12-6-4-5-7-13(12)21-15;;/h4-7,10-11H,8-9,16H2,1-3H3;2*1H
InChIKeyOZEJCSGEDUJPNE-UHFFFAOYSA-N
MW380.34 g/mol
LogP3.02
Rot. Bonds6

About 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride

4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride (PubChem CID 120594823) has the molecular formula C15H23Cl2N3O2S and a molecular weight of 380.34 g/mol. Its IUPAC name is 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
PubChem CID120594823
Molecular FormulaC15H23Cl2N3O2S
Molecular Weight380.34 g/mol
Exact Mass379.09
IUPAC Name4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
SMILESCOC(CN)CC(=O)N(C)C(C)c1nc2ccccc2s1.Cl.Cl
InChIInChI=1S/C15H21N3O2S.2ClH/c1-10(18(2)14(19)8-11(9-16)20-3)15-17-12-6-4-5-7-13(12)21-15;;/h4-7,10-11H,8-9,16H2,1-3H3;2*1H
InChIKeyOZEJCSGEDUJPNE-UHFFFAOYSA-N
XLogP3.02
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
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-methylphenyl)acetate
CID 8602522
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 9406265
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-methylphenoxy)acetamide
CID 9415667
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8637037
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-N-methylpropanamide
CID 46452192
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride?
The IUPAC name of 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride (CID 120594823) is 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride.
What is the SMILES notation for 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride?
The canonical SMILES for 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride is COC(CN)CC(=O)N(C)C(C)c1nc2ccccc2s1.Cl.Cl.
What is the InChIKey of 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride?
The InChIKey is OZEJCSGEDUJPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.2ClH/c1-10(18(2)14(19)8-11(9-16)20-3)15-17-12-6-4-5-7-13(12)21-15;;/h4-7,10-11H,8-9,16H2,1-3H3;2*1H.
What are the key properties of 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride?
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride has a molecular weight of 380.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride is sourced from PubChem (CID 120594823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).