2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate

C25H23N3O3S — CID 10366241

IUPAC2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
SMILESCC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCCc1ccccc1
InChIInChI=1S/C25H23N3O3S/c1-16(2)22-20(25(30)31-13-10-17-6-4-3-5-7-17)14-19(23(29)28-22)21-15-32-24(27-21)18-8-11-26-12-9-18/h3-9,11-12,14-16H,10,13H2,1-2H3,(H,28,29)
InChIKeyNQORLXIULOFSFK-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.08
Rot. Bonds7

About 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate

2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate (PubChem CID 10366241) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
PubChem CID10366241
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
SMILESCC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCCc1ccccc1
InChIInChI=1S/C25H23N3O3S/c1-16(2)22-20(25(30)31-13-10-17-6-4-3-5-7-17)14-19(23(29)28-22)21-15-32-24(27-21)18-8-11-26-12-9-18/h3-9,11-12,14-16H,10,13H2,1-2H3,(H,28,29)
InChIKeyNQORLXIULOFSFK-UHFFFAOYSA-N
XLogP5.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The IUPAC name of 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate (CID 10366241) is 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The canonical SMILES for 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate is CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The InChIKey is NQORLXIULOFSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16(2)22-20(25(30)31-13-10-17-6-4-3-5-7-17)14-19(23(29)28-22)21-15-32-24(27-21)18-8-11-26-12-9-18/h3-9,11-12,14-16H,10,13H2,1-2H3,(H,28,29).
What are the key properties of 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 10366241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).