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

C17H17ClN6O2S — CID 71572648

IUPAC1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ncsc2n1
InChIInChI=1S/C17H17ClN6O2S/c18-11-1-3-12(4-2-11)26-9-13(25)23-5-7-24(8-6-23)15-14-16(27-10-20-14)22-17(19)21-15/h1-4,10H,5-9H2,(H2,19,21,22)
InChIKeyCNXDOLJRDFSDIB-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.05
Rot. Bonds4

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

1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 71572648) has the molecular formula C17H17ClN6O2S and a molecular weight of 404.88 g/mol. Its IUPAC name is 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID71572648
Molecular FormulaC17H17ClN6O2S
Molecular Weight404.88 g/mol
Exact Mass404.08
IUPAC Name1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ncsc2n1
InChIInChI=1S/C17H17ClN6O2S/c18-11-1-3-12(4-2-11)26-9-13(25)23-5-7-24(8-6-23)15-14-16(27-10-20-14)22-17(19)21-15/h1-4,10H,5-9H2,(H2,19,21,22)
InChIKeyCNXDOLJRDFSDIB-UHFFFAOYSA-N
XLogP2.05
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(2-Aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46231725
1-[4-(5-Amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46894120
1-(4-(5-Amino-2-(4-fluorophenyl)thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 46916476
1-[4-[5-Amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46916477
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
5-Amino-2-(4-fluorophenyl)-7-(4-(2-phenoxyacetyl)-piperazin-1-yl)-thiazolo[5,4-d]pyrimidine
CID 50941963
1-(4-(5-Amino-2-(3-(4-fluorophenyl)propyl)thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 50942150
1-(4-(5-Amino-2-(4-(4-fluorophenyl)butyl)thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 50942151
1-(4-(5-Amino-2-pentylthiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 50942152
1-(4-(5-Amino-2-p-tolylthiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 50942246
1-(4-(5-Amino-2-(pyridin-4-yl)thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 50942247
1-(4-(5-Amino-2-(pyridin-2-yl)thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 50942248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 71572648) is 1-[4-(5-amino-[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-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(5-amino-[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)c2ncsc2n1.
What is the InChIKey of 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is CNXDOLJRDFSDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2S/c18-11-1-3-12(4-2-11)26-9-13(25)23-5-7-24(8-6-23)15-14-16(27-10-20-14)22-17(19)21-15/h1-4,10H,5-9H2,(H2,19,21,22).
What are the key properties of 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 404.88 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 71572648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).