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

C18H18ClN5O2S — CID 1462185

IUPAC1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C18H18ClN5O2S/c1-26-10-14(25)23-6-8-24(9-7-23)18-17-16(20-11-21-18)15(22-27-17)12-2-4-13(19)5-3-12/h2-5,11H,6-10H2,1H3
InChIKeyIDAZURMHJBUXMM-UHFFFAOYSA-N
MW403.90 g/mol
LogP2.70
Rot. Bonds4

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

1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 1462185) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone
PubChem CID1462185
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC Name1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C18H18ClN5O2S/c1-26-10-14(25)23-6-8-24(9-7-23)18-17-16(20-11-21-18)15(22-27-17)12-2-4-13(19)5-3-12/h2-5,11H,6-10H2,1H3
InChIKeyIDAZURMHJBUXMM-UHFFFAOYSA-N
XLogP2.70
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone (CID 1462185) is 1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is IDAZURMHJBUXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-26-10-14(25)23-6-8-24(9-7-23)18-17-16(20-11-21-18)15(22-27-17)12-2-4-13(19)5-3-12/h2-5,11H,6-10H2,1H3.
What are the key properties of 1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 403.90 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 1462185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).