[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate

C17H21N3O3S — CID 42894531

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)c1cc(C2CC2)nc(SC)c1C#N
InChIInChI=1S/C17H21N3O3S/c1-4-7-19-15(21)10(2)23-17(22)12-8-14(11-5-6-11)20-16(24-3)13(12)9-18/h8,10-11H,4-7H2,1-3H3,(H,19,21)
InChIKeyKWSCTFIUDXUIJS-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.62
Rot. Bonds7

About [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate

[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate (PubChem CID 42894531) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
PubChem CID42894531
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)c1cc(C2CC2)nc(SC)c1C#N
InChIInChI=1S/C17H21N3O3S/c1-4-7-19-15(21)10(2)23-17(22)12-8-14(11-5-6-11)20-16(24-3)13(12)9-18/h8,10-11H,4-7H2,1-3H3,(H,19,21)
InChIKeyKWSCTFIUDXUIJS-UHFFFAOYSA-N
XLogP2.62
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 51724420
3-cyano-6-cyclopropyl-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-4-carboxamide
CID 39947867
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 46661994
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 25366777
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42120239
6-cyclopropyl-4-[(2S,6R)-2-ethyl-6-methylmorpholine-4-carbonyl]-2-methylsulfanylpyridine-3-carbonitrile
CID 99116071
3-cyano-6-cyclopropyl-2-methylsulfanyl-N-(3-quinolin-8-yloxypropyl)pyridine-4-carboxamide
CID 56585582
3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 55679796
3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridine-4-carboxamide
CID 33136416
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate
CID 42120035
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
CID 2726217
3-cyano-6-cyclopropyl-2-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pyridine-4-carboxamide
CID 55967853

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate (CID 42894531) is [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate is CCCNC(=O)C(C)OC(=O)c1cc(C2CC2)nc(SC)c1C#N.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
The InChIKey is KWSCTFIUDXUIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-7-19-15(21)10(2)23-17(22)12-8-14(11-5-6-11)20-16(24-3)13(12)9-18/h8,10-11H,4-7H2,1-3H3,(H,19,21).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate?
[1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 42894531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).