methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate

C20H21N3O6S — CID 3691225

IUPACmethyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(C(=S)Nc3ccc4c(c3)OCO4)CCO2)c1
InChIInChI=1S/C20H21N3O6S/c1-25-19(24)13-6-15(9-21-8-13)27-11-16-10-23(4-5-26-16)20(30)22-14-2-3-17-18(7-14)29-12-28-17/h2-3,6-9,16H,4-5,10-12H2,1H3,(H,22,30)
InChIKeyMZMFFVVXDSSZFK-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.07
Rot. Bonds5

About methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate

methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate (PubChem CID 3691225) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
PubChem CID3691225
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Namemethyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(C(=S)Nc3ccc4c(c3)OCO4)CCO2)c1
InChIInChI=1S/C20H21N3O6S/c1-25-19(24)13-6-15(9-21-8-13)27-11-16-10-23(4-5-26-16)20(30)22-14-2-3-17-18(7-14)29-12-28-17/h2-3,6-9,16H,4-5,10-12H2,1H3,(H,22,30)
InChIKeyMZMFFVVXDSSZFK-UHFFFAOYSA-N
XLogP2.07
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3375913
methyl 5-[[4-(2-iodobenzoyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3750050
methyl 5-[[4-(2-bromo-5-methoxybenzoyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3788053
methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3736387
N-(1,3-benzodioxol-5-yl)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine-4-carbothioamide
CID 5016479
methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3812632
methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate
CID 3872021
methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3688423
methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 74224101
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-phenylmethanone
CID 46156758
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445216
methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109245974

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate (CID 3691225) is methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OCC2CN(C(=S)Nc3ccc4c(c3)OCO4)CCO2)c1.
What is the InChIKey of methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The InChIKey is MZMFFVVXDSSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-25-19(24)13-6-15(9-21-8-13)27-11-16-10-23(4-5-26-16)20(30)22-14-2-3-17-18(7-14)29-12-28-17/h2-3,6-9,16H,4-5,10-12H2,1H3,(H,22,30).
What are the key properties of methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate?
methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 3691225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).