N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide

C18H22N4OS — CID 46957176

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide
SMILESCCc1nccn1CC(C)C(=O)NC(C)c1nc2ccccc2s1
InChIInChI=1S/C18H22N4OS/c1-4-16-19-9-10-22(16)11-12(2)17(23)20-13(3)18-21-14-7-5-6-8-15(14)24-18/h5-10,12-13H,4,11H2,1-3H3,(H,20,23)
InChIKeyXRRKQCLBUFCHOB-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.57
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide (PubChem CID 46957176) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide
PubChem CID46957176
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide
SMILESCCc1nccn1CC(C)C(=O)NC(C)c1nc2ccccc2s1
InChIInChI=1S/C18H22N4OS/c1-4-16-19-9-10-22(16)11-12(2)17(23)20-13(3)18-21-14-7-5-6-8-15(14)24-18/h5-10,12-13H,4,11H2,1-3H3,(H,20,23)
InChIKeyXRRKQCLBUFCHOB-UHFFFAOYSA-N
XLogP3.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylimidazol-1-yl)butan-1-amine
CID 97232749
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-2-(dimethylamino)acetamide
CID 51592458
(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92589472
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylpropanamide
CID 43231791
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005
2-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708583
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 124869695

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide (CID 46957176) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide is CCc1nccn1CC(C)C(=O)NC(C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide?
The InChIKey is XRRKQCLBUFCHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-4-16-19-9-10-22(16)11-12(2)17(23)20-13(3)18-21-14-7-5-6-8-15(14)24-18/h5-10,12-13H,4,11H2,1-3H3,(H,20,23).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide has a molecular weight of 342.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 46957176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).