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

C24H28N4O3S — CID 10026887

IUPAC2-piperidin-1-ylethyl 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)OCCN1CCCCC1
InChIInChI=1S/C24H28N4O3S/c1-16(2)21-19(24(30)31-13-12-28-10-4-3-5-11-28)14-18(22(29)27-21)20-15-32-23(26-20)17-6-8-25-9-7-17/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,27,29)
InChIKeyNOTVJIDHUVJVQA-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.33
Rot. Bonds7

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

2-piperidin-1-ylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate (PubChem CID 10026887) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
PubChem CID10026887
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-piperidin-1-ylethyl 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)OCCN1CCCCC1
InChIInChI=1S/C24H28N4O3S/c1-16(2)21-19(24(30)31-13-12-28-10-4-3-5-11-28)14-18(22(29)27-21)20-15-32-23(26-20)17-6-8-25-9-7-17/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,27,29)
InChIKeyNOTVJIDHUVJVQA-UHFFFAOYSA-N
XLogP4.33
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 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-piperidin-1-ylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate (CID 10026887) is 2-piperidin-1-ylethyl 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-piperidin-1-ylethyl 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-piperidin-1-ylethyl 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)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
The InChIKey is NOTVJIDHUVJVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16(2)21-19(24(30)31-13-12-28-10-4-3-5-11-28)14-18(22(29)27-21)20-15-32-23(26-20)17-6-8-25-9-7-17/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,27,29).
What are the key properties of 2-piperidin-1-ylethyl 6-oxo-2-propan-2-yl-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate?
2-piperidin-1-ylethyl 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 452.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 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 10026887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).