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

C19H16F3N3OS — CID 127045670

IUPAC(4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESO=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H16F3N3OS/c20-19(21,22)13-6-7-16-15(12-13)23-17(27-16)18(26)25-10-8-24(9-11-25)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyHPUWYPJLRQBYGA-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.28
Rot. Bonds2

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

(4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (PubChem CID 127045670) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
PubChem CID127045670
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name(4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESO=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H16F3N3OS/c20-19(21,22)13-6-7-16-15(12-13)23-17(27-16)18(26)25-10-8-24(9-11-25)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyHPUWYPJLRQBYGA-UHFFFAOYSA-N
XLogP4.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (CID 127045670) is (4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is O=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The InChIKey is HPUWYPJLRQBYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c20-19(21,22)13-6-7-16-15(12-13)23-17(27-16)18(26)25-10-8-24(9-11-25)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of (4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
(4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone has a molecular weight of 391.42 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is sourced from PubChem (CID 127045670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).