1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C23H20Cl2N6O2S — CID 46916667

IUPAC1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccc(Cl)cc3)sc2n1
InChIInChI=1S/C23H20Cl2N6O2S/c24-15-3-1-14(2-4-15)21-27-19-20(28-23(26)29-22(19)34-21)31-11-9-30(10-12-31)18(32)13-33-17-7-5-16(25)6-8-17/h1-8H,9-13H2,(H2,26,28,29)
InChIKeyJGRCFYSJXXAVJW-UHFFFAOYSA-N
MW515.43 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 46916667) has the molecular formula C23H20Cl2N6O2S and a molecular weight of 515.43 g/mol. Its IUPAC name is 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID46916667
Molecular FormulaC23H20Cl2N6O2S
Molecular Weight515.43 g/mol
Exact Mass514.07
IUPAC Name1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccc(Cl)cc3)sc2n1
InChIInChI=1S/C23H20Cl2N6O2S/c24-15-3-1-14(2-4-15)21-27-19-20(28-23(26)29-22(19)34-21)31-11-9-30(10-12-31)18(32)13-33-17-7-5-16(25)6-8-17/h1-8H,9-13H2,(H2,26,28,29)
InChIKeyJGRCFYSJXXAVJW-UHFFFAOYSA-N
XLogP4.37
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 46916667) is 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccc(Cl)cc3)sc2n1.
What is the InChIKey of 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is JGRCFYSJXXAVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2S/c24-15-3-1-14(2-4-15)21-27-19-20(28-23(26)29-22(19)34-21)31-11-9-30(10-12-31)18(32)13-33-17-7-5-16(25)6-8-17/h1-8H,9-13H2,(H2,26,28,29).
What are the key properties of 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 515.43 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-2-(4-chlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 46916667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).