[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C13H12ClN3O4 — CID 3583113

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H12ClN3O4/c1-7-12(8(2)21-17-7)13(19)20-6-11(18)16-10-4-3-9(14)5-15-10/h3-5H,6H2,1-2H3,(H,15,16,18)
InChIKeyKCSAFWSVINCMNZ-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.14
Rot. Bonds4

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 3583113) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID3583113
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H12ClN3O4/c1-7-12(8(2)21-17-7)13(19)20-6-11(18)16-10-4-3-9(14)5-15-10/h3-5H,6H2,1-2H3,(H,15,16,18)
InChIKeyKCSAFWSVINCMNZ-UHFFFAOYSA-N
XLogP2.14
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 3583113) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is KCSAFWSVINCMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-7-12(8(2)21-17-7)13(19)20-6-11(18)16-10-4-3-9(14)5-15-10/h3-5H,6H2,1-2H3,(H,15,16,18).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 309.71 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3583113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).