N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H26N6O4S — CID 20933913

IUPACN-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN1CCN(c2nc3ncn(CC(=O)Nc4cc(OC)cc(OC)c4)c(=O)c3s2)CC1
InChIInChI=1S/C21H26N6O4S/c1-4-25-5-7-26(8-6-25)21-24-19-18(32-21)20(29)27(13-22-19)12-17(28)23-14-9-15(30-2)11-16(10-14)31-3/h9-11,13H,4-8,12H2,1-3H3,(H,23,28)
InChIKeyPUXQIYPKUBOOEZ-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.65
Rot. Bonds7

About N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20933913) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20933913
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN1CCN(c2nc3ncn(CC(=O)Nc4cc(OC)cc(OC)c4)c(=O)c3s2)CC1
InChIInChI=1S/C21H26N6O4S/c1-4-25-5-7-26(8-6-25)21-24-19-18(32-21)20(29)27(13-22-19)12-17(28)23-14-9-15(30-2)11-16(10-14)31-3/h9-11,13H,4-8,12H2,1-3H3,(H,23,28)
InChIKeyPUXQIYPKUBOOEZ-UHFFFAOYSA-N
XLogP1.65
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(4-acetamidophenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926933
N-(3-chloro-4-methylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933944
N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926914
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933920
2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 50784945
N-(3-methoxyphenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784941
N-(3,5-dimethylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784944
N-(2-bromo-4-methylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926936
ethyl 4-[[2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]piperidine-1-carboxylate
CID 50927784
N-(4-methoxyphenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363497
N-(2-methoxy-5-methylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785077
N-(5-chloro-2-methoxyphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785080

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20933913) is N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is CCN1CCN(c2nc3ncn(CC(=O)Nc4cc(OC)cc(OC)c4)c(=O)c3s2)CC1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is PUXQIYPKUBOOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-4-25-5-7-26(8-6-25)21-24-19-18(32-21)20(29)27(13-22-19)12-17(28)23-14-9-15(30-2)11-16(10-14)31-3/h9-11,13H,4-8,12H2,1-3H3,(H,23,28).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20933913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).