(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C14H16F2N2O4S — CID 55377667

IUPAC(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1SC(F)F)C(=O)N1CCOCC1
InChIInChI=1S/C14H16F2N2O4S/c1-9(12(19)18-5-7-21-8-6-18)22-13(20)10-3-2-4-17-11(10)23-14(15)16/h2-4,9,14H,5-8H2,1H3
InChIKeyHOQXIOUBDDHDBO-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.80
Rot. Bonds5

About (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 55377667) has the molecular formula C14H16F2N2O4S and a molecular weight of 346.36 g/mol. Its IUPAC name is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID55377667
Molecular FormulaC14H16F2N2O4S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1SC(F)F)C(=O)N1CCOCC1
InChIInChI=1S/C14H16F2N2O4S/c1-9(12(19)18-5-7-21-8-6-18)22-13(20)10-3-2-4-17-11(10)23-14(15)16/h2-4,9,14H,5-8H2,1H3
InChIKeyHOQXIOUBDDHDBO-UHFFFAOYSA-N
XLogP1.80
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377651
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8653554
(2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate
CID 15995957
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 30711153
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
(1-morpholin-4-yl-1-oxopropan-2-yl) 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46545407
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 40954545
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308740
[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55391731
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 42903540
morpholin-4-yl-[1-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperidin-3-yl]methanone
CID 47040772

Frequently Asked Questions

What is the IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 55377667) is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CC(OC(=O)c1cccnc1SC(F)F)C(=O)N1CCOCC1.
What is the InChIKey of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is HOQXIOUBDDHDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O4S/c1-9(12(19)18-5-7-21-8-6-18)22-13(20)10-3-2-4-17-11(10)23-14(15)16/h2-4,9,14H,5-8H2,1H3.
What are the key properties of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 55377667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).