[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate

C19H25N3O5S — CID 55386162

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cn2ccc(C)cc2n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O5S/c1-3-4-7-22(15-6-9-28(25,26)13-15)18(23)12-27-19(24)16-11-21-8-5-14(2)10-17(21)20-16/h5,8,10-11,15H,3-4,6-7,9,12-13H2,1-2H3
InChIKeyIRFFMWFDOAZIQD-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.62
Rot. Bonds7

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 55386162) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID55386162
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cn2ccc(C)cc2n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O5S/c1-3-4-7-22(15-6-9-28(25,26)13-15)18(23)12-27-19(24)16-11-21-8-5-14(2)10-17(21)20-16/h5,8,10-11,15H,3-4,6-7,9,12-13H2,1-2H3
InChIKeyIRFFMWFDOAZIQD-UHFFFAOYSA-N
XLogP1.62
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55385830
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55324995
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46518872
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008508
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503194
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404773
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 55521667
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 42974535
[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525241

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate (CID 55386162) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate is CCCCN(C(=O)COC(=O)c1cn2ccc(C)cc2n1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is IRFFMWFDOAZIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-3-4-7-22(15-6-9-28(25,26)13-15)18(23)12-27-19(24)16-11-21-8-5-14(2)10-17(21)20-16/h5,8,10-11,15H,3-4,6-7,9,12-13H2,1-2H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 55386162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).