1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone

C17H16N4OS — CID 707587

IUPAC1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2snnc2c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16N4OS/c22-17(13-6-7-16-15(12-13)18-19-23-16)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyXKSSASBIHFSVTN-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.65
Rot. Bonds2

About 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone

1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone (PubChem CID 707587) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone
PubChem CID707587
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2snnc2c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16N4OS/c22-17(13-6-7-16-15(12-13)18-19-23-16)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyXKSSASBIHFSVTN-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone 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 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone (CID 707587) is 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc2snnc2c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is XKSSASBIHFSVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(13-6-7-16-15(12-13)18-19-23-16)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone?
1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 324.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 707587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).