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

C16H13F3N6OS — CID 119102259

IUPAC2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C16H13F3N6OS/c17-16(18,19)13-8-14(21-9-20-13)24-3-5-25(6-4-24)15(26)10-1-2-11-12(7-10)23-27-22-11/h1-2,7-9H,3-6H2
InChIKeyALEKXLULSVATOP-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.46
Rot. Bonds2

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

2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 119102259) has the molecular formula C16H13F3N6OS and a molecular weight of 394.38 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID119102259
Molecular FormulaC16H13F3N6OS
Molecular Weight394.38 g/mol
Exact Mass394.08
IUPAC Name2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C16H13F3N6OS/c17-16(18,19)13-8-14(21-9-20-13)24-3-5-25(6-4-24)15(26)10-1-2-11-12(7-10)23-27-22-11/h1-2,7-9H,3-6H2
InChIKeyALEKXLULSVATOP-UHFFFAOYSA-N
XLogP2.46
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892346
2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338197
2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344734
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106975
2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336053
(2-methylpyrazol-3-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631552
2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344080
(2-chloro-4-fluorophenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892338
2,1,3-benzothiadiazol-5-yl-[4-(5-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122355311
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
2,1,3-benzothiadiazol-5-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348649
(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892334

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 119102259) is 2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccc2nsnc2c1)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is ALEKXLULSVATOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6OS/c17-16(18,19)13-8-14(21-9-20-13)24-3-5-25(6-4-24)15(26)10-1-2-11-12(7-10)23-27-22-11/h1-2,7-9H,3-6H2.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 394.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 119102259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).