N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide

C12H15N3OS — CID 20931137

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cccc2nsnc12
InChIInChI=1S/C12H15N3OS/c1-3-8(4-2)12(16)13-9-6-5-7-10-11(9)15-17-14-10/h5-8H,3-4H2,1-2H3,(H,13,16)
InChIKeyFSRROPOEGYEXSK-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.07
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide

N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide (PubChem CID 20931137) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
PubChem CID20931137
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1cccc2nsnc12
InChIInChI=1S/C12H15N3OS/c1-3-8(4-2)12(16)13-9-6-5-7-10-11(9)15-17-14-10/h5-8H,3-4H2,1-2H3,(H,13,16)
InChIKeyFSRROPOEGYEXSK-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-4-yl)-2-bromo-3-methylbutanamide
CID 43470774
N-(2,1,3-benzothiadiazol-4-yl)-2-(2-fluorophenoxy)butanamide
CID 51064581
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 42949652
2-[2-aminoethyl(methyl)amino]-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 55103464
N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide
CID 126657312
2-(2-aminopropylsulfanyl)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 66219437
N-(2,1,3-benzothiadiazol-4-yl)-3,4,5-triethoxybenzamide
CID 4590084
N-(2,1,3-benzothiadiazol-4-yl)-3,5-dipropoxybenzamide
CID 2272136
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
N-(2,1,3-benzothiadiazol-4-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 7484468
N-(2,1,3-benzothiadiazol-4-yl)-2-[(4-bromophenyl)methyl-methylamino]acetamide
CID 31374291

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide (CID 20931137) is N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide is CCC(CC)C(=O)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide?
The InChIKey is FSRROPOEGYEXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-8(4-2)12(16)13-9-6-5-7-10-11(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-4-yl)-2-ethylbutanamide?
N-(2,1,3-benzothiadiazol-4-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-4-yl)-2-ethylbutanamide is sourced from PubChem (CID 20931137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).