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

C18H20F3N3O4S — CID 3711016

IUPACmethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3N3O4S/c1-27-15(25)14-10-28-17(26)24(14)11-6-8-23(9-7-11)16(29)22-13-5-3-2-4-12(13)18(19,20)21/h2-5,11,14H,6-10H2,1H3,(H,22,29)
InChIKeyLTHQIQHNMSMMAH-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.86
Rot. Bonds3

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

methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 3711016) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID3711016
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Namemethyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H20F3N3O4S/c1-27-15(25)14-10-28-17(26)24(14)11-6-8-23(9-7-11)16(29)22-13-5-3-2-4-12(13)18(19,20)21/h2-5,11,14H,6-10H2,1H3,(H,22,29)
InChIKeyLTHQIQHNMSMMAH-UHFFFAOYSA-N
XLogP2.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.86
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 methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 3711016) is methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is COC(=O)C1COC(=O)N1C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is LTHQIQHNMSMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-27-15(25)14-10-28-17(26)24(14)11-6-8-23(9-7-11)16(29)22-13-5-3-2-4-12(13)18(19,20)21/h2-5,11,14H,6-10H2,1H3,(H,22,29).
What are the key properties of methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-[1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3711016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).