1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one

C18H18N4OS — CID 146144993

IUPAC1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccccc1NCc1cccc2nsnc12
InChIInChI=1S/C18H18N4OS/c23-17-9-4-10-22(17)12-14-5-1-2-7-15(14)19-11-13-6-3-8-16-18(13)21-24-20-16/h1-3,5-8,19H,4,9-12H2
InChIKeyBMWRGHZGUGLMOH-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.43
Rot. Bonds5

About 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one

1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one (PubChem CID 146144993) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one
PubChem CID146144993
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccccc1NCc1cccc2nsnc12
InChIInChI=1S/C18H18N4OS/c23-17-9-4-10-22(17)12-14-5-1-2-7-15(14)19-11-13-6-3-8-16-18(13)21-24-20-16/h1-3,5-8,19H,4,9-12H2
InChIKeyBMWRGHZGUGLMOH-UHFFFAOYSA-N
XLogP3.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one 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 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one (CID 146144993) is 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccccc1NCc1cccc2nsnc12.
What is the InChIKey of 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is BMWRGHZGUGLMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-17-9-4-10-22(17)12-14-5-1-2-7-15(14)19-11-13-6-3-8-16-18(13)21-24-20-16/h1-3,5-8,19H,4,9-12H2.
What are the key properties of 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one?
1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 338.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146144993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).