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'}

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

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Related Compounds

methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3691225
methyl 5-[[4-(2-iodobenzoyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3750050
2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide
CID 3714271
methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3736387
methyl 5-[[4-(2-bromo-5-methoxybenzoyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3788053
methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3688423
methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate
CID 3872021
methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 74224101
methyl 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholine-4-carbonyl]amino]benzoate
CID 3446701
N-(4,6-dimethyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87679538
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
CID 3834529
[2-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone
CID 3871142

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).