ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate

C20H22N4O3S — CID 10250263

IUPACethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(-c3ccnc(NC)c3)n2)c(=O)[nH]c1C(C)C
InChIInChI=1S/C20H22N4O3S/c1-5-27-20(26)14-9-13(18(25)24-17(14)11(2)3)15-10-28-19(23-15)12-6-7-22-16(8-12)21-4/h6-11H,5H2,1-4H3,(H,21,22)(H,24,25)
InChIKeyIZOFFSRJFXHBHQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.90
Rot. Bonds6

About ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate

ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (PubChem CID 10250263) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
PubChem CID10250263
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(-c3ccnc(NC)c3)n2)c(=O)[nH]c1C(C)C
InChIInChI=1S/C20H22N4O3S/c1-5-27-20(26)14-9-13(18(25)24-17(14)11(2)3)15-10-28-19(23-15)12-6-7-22-16(8-12)21-4/h6-11H,5H2,1-4H3,(H,21,22)(H,24,25)
InChIKeyIZOFFSRJFXHBHQ-UHFFFAOYSA-N
XLogP3.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (CID 10250263) is ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(-c2csc(-c3ccnc(NC)c3)n2)c(=O)[nH]c1C(C)C.
What is the InChIKey of ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is IZOFFSRJFXHBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-5-27-20(26)14-9-13(18(25)24-17(14)11(2)3)15-10-28-19(23-15)12-6-7-22-16(8-12)21-4/h6-11H,5H2,1-4H3,(H,21,22)(H,24,25).
What are the key properties of ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(methylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 10250263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).