(6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone

C27H20F3N5O2S — CID 90057976

IUPAC(6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone
SMILESO=C(c1nnc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C27H20F3N5O2S/c28-27(29,30)19-7-9-20(10-8-19)34-12-14-35(15-13-34)26-33-32-24(37-26)23(36)25-31-21-11-6-18(16-22(21)38-25)17-4-2-1-3-5-17/h1-11,16H,12-15H2
InChIKeyBRZKUTMMVSWQMB-UHFFFAOYSA-N
MW535.55 g/mol
LogP5.92
Rot. Bonds5

About (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone

(6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone (PubChem CID 90057976) has the molecular formula C27H20F3N5O2S and a molecular weight of 535.55 g/mol. Its IUPAC name is (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone.

Molecular Properties

Compound Name(6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone
PubChem CID90057976
Molecular FormulaC27H20F3N5O2S
Molecular Weight535.55 g/mol
Exact Mass535.13
IUPAC Name(6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone
SMILESO=C(c1nnc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C27H20F3N5O2S/c28-27(29,30)19-7-9-20(10-8-19)34-12-14-35(15-13-34)26-33-32-24(37-26)23(36)25-31-21-11-6-18(16-22(21)38-25)17-4-2-1-3-5-17/h1-11,16H,12-15H2
InChIKeyBRZKUTMMVSWQMB-UHFFFAOYSA-N
XLogP5.92
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone?
The IUPAC name of (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone (CID 90057976) is (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone.
What is the SMILES notation for (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone?
The canonical SMILES for (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone is O=C(c1nnc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)o1)c1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone?
The InChIKey is BRZKUTMMVSWQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2S/c28-27(29,30)19-7-9-20(10-8-19)34-12-14-35(15-13-34)26-33-32-24(37-26)23(36)25-31-21-11-6-18(16-22(21)38-25)17-4-2-1-3-5-17/h1-11,16H,12-15H2.
What are the key properties of (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone?
(6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone has a molecular weight of 535.55 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone is sourced from PubChem (CID 90057976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).