N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide

C12H15N3OS — CID 20897481

IUPACN-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C12H15N3OS/c1-3-8(4-2)12(16)13-9-5-6-10-11(7-9)15-17-14-10/h5-8H,3-4H2,1-2H3,(H,13,16)
InChIKeyYMVROXRKQFYQMB-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.07
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide

N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide (PubChem CID 20897481) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide
PubChem CID20897481
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C12H15N3OS/c1-3-8(4-2)12(16)13-9-5-6-10-11(7-9)15-17-14-10/h5-8H,3-4H2,1-2H3,(H,13,16)
InChIKeyYMVROXRKQFYQMB-UHFFFAOYSA-N
XLogP3.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,1,3-Benzothiadiazol-5-yl)acetamide
CID 591904
N-[2-(4-Fluoro-phenyl)-2H-benzotriazol-5-yl]-isobutyramide
CID 737745
N-(2,1,3-benzothiadiazol-5-yl)cyclopropanecarboxamide
CID 676138
N-(2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 654048
N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxo-3-pyrancarboxamide
CID 659450
N-(benzo[c][1,2,5]thiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 661408
N-[2-(4-ethylphenyl)-2H-benzotriazol-5-yl]butanamide
CID 806728
2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]propanamide
CID 952244
3-methyl-N-(2-phenylbenzotriazol-5-yl)butanamide
CID 1121188
N-[2-(4-Fluoro-phenyl)-2H-benzotriazol-5-yl]-propionamide
CID 1141321
2-methyl-N-(2-phenylbenzotriazol-5-yl)propanamide
CID 2880864
1-N-(2,1,3-benzothiadiazol-5-yl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 2925009

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide (CID 20897481) is N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc2nsnc2c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide?
The InChIKey is YMVROXRKQFYQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-8(4-2)12(16)13-9-5-6-10-11(7-9)15-17-14-10/h5-8H,3-4H2,1-2H3,(H,13,16).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide?
N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide has a molecular weight of 249.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)-2-ethylbutanamide is sourced from PubChem (CID 20897481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).