(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone

C17H14F3N5OS — CID 29139690

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone
SMILESO=C(c1ccc2nc(C(F)(F)F)sc2c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)15-23-12-3-2-11(10-13(12)27-15)14(26)24-6-8-25(9-7-24)16-21-4-1-5-22-16/h1-5,10H,6-9H2
InChIKeyJEPMNJKCIBXRAS-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.07
Rot. Bonds2

About (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone (PubChem CID 29139690) has the molecular formula C17H14F3N5OS and a molecular weight of 393.39 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone
PubChem CID29139690
Molecular FormulaC17H14F3N5OS
Molecular Weight393.39 g/mol
Exact Mass393.09
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone
SMILESO=C(c1ccc2nc(C(F)(F)F)sc2c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)15-23-12-3-2-11(10-13(12)27-15)14(26)24-6-8-25(9-7-24)16-21-4-1-5-22-16/h1-5,10H,6-9H2
InChIKeyJEPMNJKCIBXRAS-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone with MolForge

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Related Compounds

[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
(2-phenylimidazo[2,1-b][1,3]benzothiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 22523687
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539120
(2,3-dithiophen-2-ylquinoxalin-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 129254431
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171778996
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546

Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone (CID 29139690) is (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone is O=C(c1ccc2nc(C(F)(F)F)sc2c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone?
The InChIKey is JEPMNJKCIBXRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5OS/c18-17(19,20)15-23-12-3-2-11(10-13(12)27-15)14(26)24-6-8-25(9-7-24)16-21-4-1-5-22-16/h1-5,10H,6-9H2.
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone has a molecular weight of 393.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 29139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).