methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate

C20H20F3N3O5S — CID 3375913

IUPACmethyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(C(=S)Nc3ccccc3OC(F)(F)F)CCO2)c1
InChIInChI=1S/C20H20F3N3O5S/c1-28-18(27)13-8-14(10-24-9-13)30-12-15-11-26(6-7-29-15)19(32)25-16-4-2-3-5-17(16)31-20(21,22)23/h2-5,8-10,15H,6-7,11-12H2,1H3,(H,25,32)
InChIKeyMXZSQDSNMAITGR-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.24
Rot. Bonds6

About methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate

methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate (PubChem CID 3375913) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
PubChem CID3375913
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC Namemethyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(C(=S)Nc3ccccc3OC(F)(F)F)CCO2)c1
InChIInChI=1S/C20H20F3N3O5S/c1-28-18(27)13-8-14(10-24-9-13)30-12-15-11-26(6-7-29-15)19(32)25-16-4-2-3-5-17(16)31-20(21,22)23/h2-5,8-10,15H,6-7,11-12H2,1H3,(H,25,32)
InChIKeyMXZSQDSNMAITGR-UHFFFAOYSA-N
XLogP3.24
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate (CID 3375913) is methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OCC2CN(C(=S)Nc3ccccc3OC(F)(F)F)CCO2)c1.
What is the InChIKey of methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The InChIKey is MXZSQDSNMAITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c1-28-18(27)13-8-14(10-24-9-13)30-12-15-11-26(6-7-29-15)19(32)25-16-4-2-3-5-17(16)31-20(21,22)23/h2-5,8-10,15H,6-7,11-12H2,1H3,(H,25,32).
What are the key properties of methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 3375913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).