[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C24H21F3N4O3S — CID 127046637

IUPAC[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C24H21F3N4O3S/c25-24(26,27)17-6-8-18(9-7-17)33-23(32)31-12-10-30(11-13-31)22-28-20(15-35-22)19-14-21(34-29-19)16-4-2-1-3-5-16/h1-9,15,21H,10-14H2
InChIKeyNNNDFWNUSYAEGF-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.35
Rot. Bonds4

About [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 127046637) has the molecular formula C24H21F3N4O3S and a molecular weight of 502.52 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID127046637
Molecular FormulaC24H21F3N4O3S
Molecular Weight502.52 g/mol
Exact Mass502.13
IUPAC Name[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C24H21F3N4O3S/c25-24(26,27)17-6-8-18(9-7-17)33-23(32)31-12-10-30(11-13-31)22-28-20(15-35-22)19-14-21(34-29-19)16-4-2-1-3-5-16/h1-9,15,21H,10-14H2
InChIKeyNNNDFWNUSYAEGF-UHFFFAOYSA-N
XLogP5.35
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Phenyl 4-[4-(4,5-dihydro-5-phenyl-3-isoxazolyl)-2-thiazolyl]-1-piperidinecarboxylate
CID 53251433
(2-Methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 127045758
(3-Methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 127045984
(4-Methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 127046052
(4-Cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 127046192
(3-Cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 127046193
[4-(Trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 127046387
(3-Cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 127046635
(4-Chlorophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 127046636
(4-Nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 127046638
(4-Methoxyphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 127046789
Phenyl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 127047500

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 127046637) is [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is NNNDFWNUSYAEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S/c25-24(26,27)17-6-8-18(9-7-17)33-23(32)31-12-10-30(11-13-31)22-28-20(15-35-22)19-14-21(34-29-19)16-4-2-1-3-5-16/h1-9,15,21H,10-14H2.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
[4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 502.52 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 127046637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).