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

C11H13N3OS — CID 20897467

IUPACN-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C11H13N3OS/c1-7(2)5-11(15)12-8-3-4-9-10(6-8)14-16-13-9/h3-4,6-7H,5H2,1-2H3,(H,12,15)
InChIKeyOAMPNTOFGPXNHQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.68
Rot. Bonds3

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

N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide (PubChem CID 20897467) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide
PubChem CID20897467
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C11H13N3OS/c1-7(2)5-11(15)12-8-3-4-9-10(6-8)14-16-13-9/h3-4,6-7H,5H2,1-2H3,(H,12,15)
InChIKeyOAMPNTOFGPXNHQ-UHFFFAOYSA-N
XLogP2.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide (CID 20897467) is N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide is CC(C)CC(=O)Nc1ccc2nsnc2c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide?
The InChIKey is OAMPNTOFGPXNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7(2)5-11(15)12-8-3-4-9-10(6-8)14-16-13-9/h3-4,6-7H,5H2,1-2H3,(H,12,15).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide?
N-(2,1,3-benzothiadiazol-5-yl)-3-methylbutanamide has a molecular weight of 235.31 g/mol, XLogP of 2.68, 3 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)-3-methylbutanamide is sourced from PubChem (CID 20897467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).