2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C18H16N8OS — CID 122338197

IUPAC2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C18H16N8OS/c27-18(13-1-2-14-15(9-13)23-28-22-14)25-7-5-24(6-8-25)16-10-17(21-11-20-16)26-4-3-19-12-26/h1-4,9-12H,5-8H2
InChIKeyKYKQMOIRTYINCA-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.63
Rot. Bonds3

About 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122338197) has the molecular formula C18H16N8OS and a molecular weight of 392.45 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122338197
Molecular FormulaC18H16N8OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C18H16N8OS/c27-18(13-1-2-14-15(9-13)23-28-22-14)25-7-5-24(6-8-25)16-10-17(21-11-20-16)26-4-3-19-12-26/h1-4,9-12H,5-8H2
InChIKeyKYKQMOIRTYINCA-UHFFFAOYSA-N
XLogP1.63
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-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

Related Compounds

1-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122338349
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 121073744
(3,4-dimethylphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699139
2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344734
furan-3-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338270
(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699575
2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 119102259
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122338324
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106975
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 56700366
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 70702690
2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344080

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122338197) is 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc2nsnc2c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is KYKQMOIRTYINCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8OS/c27-18(13-1-2-14-15(9-13)23-28-22-14)25-7-5-24(6-8-25)16-10-17(21-11-20-16)26-4-3-19-12-26/h1-4,9-12H,5-8H2.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 392.45 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122338197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).