N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide

C12H15N3OS — CID 126657312

IUPACN-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide
SMILESCCC(C)C(=O)NCc1cccc2nsnc12
InChIInChI=1S/C12H15N3OS/c1-3-8(2)12(16)13-7-9-5-4-6-10-11(9)15-17-14-10/h4-6,8H,3,7H2,1-2H3,(H,13,16)
InChIKeyRQQMXOGCPGDTTL-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.35
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide

N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide (PubChem CID 126657312) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide
PubChem CID126657312
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide
SMILESCCC(C)C(=O)NCc1cccc2nsnc12
InChIInChI=1S/C12H15N3OS/c1-3-8(2)12(16)13-7-9-5-4-6-10-11(9)15-17-14-10/h4-6,8H,3,7H2,1-2H3,(H,13,16)
InChIKeyRQQMXOGCPGDTTL-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide (CID 126657312) is N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide is CCC(C)C(=O)NCc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide?
The InChIKey is RQQMXOGCPGDTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-8(2)12(16)13-7-9-5-4-6-10-11(9)15-17-14-10/h4-6,8H,3,7H2,1-2H3,(H,13,16).
What are the key properties of N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide?
N-(2,1,3-benzothiadiazol-4-ylmethyl)-2-methylbutanamide has a molecular weight of 249.34 g/mol, XLogP of 2.35, 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-ylmethyl)-2-methylbutanamide is sourced from PubChem (CID 126657312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).