N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide

C17H16N4OS — CID 17313981

IUPACN-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)c1ccc2nsnc2c1
InChIInChI=1S/C17H16N4OS/c22-17(12-7-8-13-15(11-12)20-23-19-13)18-14-5-1-2-6-16(14)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,18,22)
InChIKeyOTWWCZARVCJUAG-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.54
Rot. Bonds3

About N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide

N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17313981) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID17313981
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)c1ccc2nsnc2c1
InChIInChI=1S/C17H16N4OS/c22-17(12-7-8-13-15(11-12)20-23-19-13)18-14-5-1-2-6-16(14)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,18,22)
InChIKeyOTWWCZARVCJUAG-UHFFFAOYSA-N
XLogP3.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide 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-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 17313981) is N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide is O=C(Nc1ccccc1N1CCCC1)c1ccc2nsnc2c1.
What is the InChIKey of N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is OTWWCZARVCJUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(12-7-8-13-15(11-12)20-23-19-13)18-14-5-1-2-6-16(14)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,18,22).
What are the key properties of N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17313981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).