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

C20H23N7OS — CID 122344080

IUPAC2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C20H23N7OS/c28-19(15-4-5-16-17(14-15)24-29-23-16)26-12-10-25(11-13-26)18-6-7-21-20(22-18)27-8-2-1-3-9-27/h4-7,14H,1-3,8-13H2
InChIKeyDEMXBFHZAQILGQ-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.43
Rot. Bonds3

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

2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122344080) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122344080
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
InChIInChI=1S/C20H23N7OS/c28-19(15-4-5-16-17(14-15)24-29-23-16)26-12-10-25(11-13-26)18-6-7-21-20(22-18)27-8-2-1-3-9-27/h4-7,14H,1-3,8-13H2
InChIKeyDEMXBFHZAQILGQ-UHFFFAOYSA-N
XLogP2.43
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(3-fluoro-4-methylphenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344165
(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344326
(5-bromo-3-pyridinyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344098
(6-methoxy-3-pyridinyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344220
(5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343810
(6-ethoxy-3-pyridinyl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343885
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
(5-methylpyrazin-2-yl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344221
(2-bromophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344318
(3,4-difluorophenyl)-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344401
2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 119102259
2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338197

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122344080) is 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc2nsnc2c1)N1CCN(c2ccnc(N3CCCCC3)n2)CC1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is DEMXBFHZAQILGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c28-19(15-4-5-16-17(14-15)24-29-23-16)26-12-10-25(11-13-26)18-6-7-21-20(22-18)27-8-2-1-3-9-27/h4-7,14H,1-3,8-13H2.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 409.52 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122344080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).