[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C22H20F3N3O4S — CID 46607984

IUPAC[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3N3O4S/c23-22(24,25)15-4-3-5-16(12-15)27-8-10-28(11-9-27)19(29)13-31-20(30)14-33-21-26-17-6-1-2-7-18(17)32-21/h1-7,12H,8-11,13-14H2
InChIKeyBSWQJDLJLAWXJL-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.83
Rot. Bonds6

About [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 46607984) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID46607984
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F3N3O4S/c23-22(24,25)15-4-3-5-16(12-15)27-8-10-28(11-9-27)19(29)13-31-20(30)14-33-21-26-17-6-1-2-7-18(17)32-21/h1-7,12H,8-11,13-14H2
InChIKeyBSWQJDLJLAWXJL-UHFFFAOYSA-N
XLogP3.83
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 34376747
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34373016
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55402912
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] thiophene-2-carboxylate
CID 55397091
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3694638
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230780
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 34854841
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
CID 2090673

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 46607984) is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is O=C(CSc1nc2ccccc2o1)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is BSWQJDLJLAWXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c23-22(24,25)15-4-3-5-16(12-15)27-8-10-28(11-9-27)19(29)13-31-20(30)14-33-21-26-17-6-1-2-7-18(17)32-21/h1-7,12H,8-11,13-14H2.
What are the key properties of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 479.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 46607984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).