ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H28FN3O3S — CID 46112555

IUPACethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(C)CC3)N2C1c1ccccc1F
InChIInChI=1S/C24H28FN3O3S/c1-4-31-23(30)21-16(3)26-24-28(22(21)18-7-5-6-8-19(18)25)17(14-32-24)13-20(29)27-11-9-15(2)10-12-27/h5-8,14-15,22H,4,9-13H2,1-3H3
InChIKeyZHZOAAYCSKZAHO-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.61
Rot. Bonds5

About ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112555) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112555
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Nameethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(C)CC3)N2C1c1ccccc1F
InChIInChI=1S/C24H28FN3O3S/c1-4-31-23(30)21-16(3)26-24-28(22(21)18-7-5-6-8-19(18)25)17(14-32-24)13-20(29)27-11-9-15(2)10-12-27/h5-8,14-15,22H,4,9-13H2,1-3H3
InChIKeyZHZOAAYCSKZAHO-UHFFFAOYSA-N
XLogP4.61
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112555) is ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(C)CC3)N2C1c1ccccc1F.
What is the InChIKey of ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZHZOAAYCSKZAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-4-31-23(30)21-16(3)26-24-28(22(21)18-7-5-6-8-19(18)25)17(14-32-24)13-20(29)27-11-9-15(2)10-12-27/h5-8,14-15,22H,4,9-13H2,1-3H3.
What are the key properties of ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluorophenyl)-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).