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

C26H22F3N3OS — CID 127047540

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESO=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H22F3N3OS/c27-26(28,29)20-11-12-22-21(17-20)30-24(34-22)25(33)32-15-13-31(14-16-32)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2
InChIKeyLKZRMNQVTDZZCJ-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.86
Rot. Bonds4

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

(4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (PubChem CID 127047540) has the molecular formula C26H22F3N3OS and a molecular weight of 481.54 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
PubChem CID127047540
Molecular FormulaC26H22F3N3OS
Molecular Weight481.54 g/mol
Exact Mass481.14
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESO=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H22F3N3OS/c27-26(28,29)20-11-12-22-21(17-20)30-24(34-22)25(33)32-15-13-31(14-16-32)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2
InChIKeyLKZRMNQVTDZZCJ-UHFFFAOYSA-N
XLogP5.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (CID 127047540) is (4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is O=C(c1nc2cc(C(F)(F)F)ccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The InChIKey is LKZRMNQVTDZZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3OS/c27-26(28,29)20-11-12-22-21(17-20)30-24(34-22)25(33)32-15-13-31(14-16-32)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone has a molecular weight of 481.54 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is sourced from PubChem (CID 127047540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).