ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

C19H22F3N3O4S — CID 3752584

IUPACethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H22F3N3O4S/c1-2-28-16(26)15-11-29-18(27)25(15)12-7-9-24(10-8-12)17(30)23-14-6-4-3-5-13(14)19(20,21)22/h3-6,12,15H,2,7-11H2,1H3,(H,23,30)
InChIKeyRZBLNOVUHQZBIB-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 3752584) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID3752584
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Nameethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H22F3N3O4S/c1-2-28-16(26)15-11-29-18(27)25(15)12-7-9-24(10-8-12)17(30)23-14-6-4-3-5-13(14)19(20,21)22/h3-6,12,15H,2,7-11H2,1H3,(H,23,30)
InChIKeyRZBLNOVUHQZBIB-UHFFFAOYSA-N
XLogP3.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 3752584) is ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is CCOC(=O)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is RZBLNOVUHQZBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-2-28-16(26)15-11-29-18(27)25(15)12-7-9-24(10-8-12)17(30)23-14-6-4-3-5-13(14)19(20,21)22/h3-6,12,15H,2,7-11H2,1H3,(H,23,30).
What are the key properties of ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 445.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3752584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).