(4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

C17H14F3N5OS — CID 127047539

IUPAC(4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESO=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)11-1-2-13-12(9-11)23-15(27-13)16(26)25-7-5-24(6-8-25)14-10-21-3-4-22-14/h1-4,9-10H,5-8H2
InChIKeyCHDSFEWRLSOGDM-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.07
Rot. Bonds2

About (4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

(4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (PubChem CID 127047539) has the molecular formula C17H14F3N5OS and a molecular weight of 393.39 g/mol. Its IUPAC name is (4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
PubChem CID127047539
Molecular FormulaC17H14F3N5OS
Molecular Weight393.39 g/mol
Exact Mass393.09
IUPAC Name(4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESO=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C17H14F3N5OS/c18-17(19,20)11-1-2-13-12(9-11)23-15(27-13)16(26)25-7-5-24(6-8-25)14-10-21-3-4-22-14/h1-4,9-10H,5-8H2
InChIKeyCHDSFEWRLSOGDM-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

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Frequently Asked Questions

What is the IUPAC name of (4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The IUPAC name of (4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (CID 127047539) is (4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.
What is the SMILES notation for (4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The canonical SMILES for (4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is O=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCN(c2cnccn2)CC1.
What is the InChIKey of (4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The InChIKey is CHDSFEWRLSOGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5OS/c18-17(19,20)11-1-2-13-12(9-11)23-15(27-13)16(26)25-7-5-24(6-8-25)14-10-21-3-4-22-14/h1-4,9-10H,5-8H2.
What are the key properties of (4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
(4-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-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-pyrazin-2-ylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is sourced from PubChem (CID 127047539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).