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

C21H24N6O3S — CID 50926914

IUPACN-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN1CCN(c2nc3ncn(CC(=O)Nc4cccc(C(C)=O)c4)c(=O)c3s2)CC1
InChIInChI=1S/C21H24N6O3S/c1-3-25-7-9-26(10-8-25)21-24-19-18(31-21)20(30)27(13-22-19)12-17(29)23-16-6-4-5-15(11-16)14(2)28/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,23,29)
InChIKeyIVBHLZOWBCWBFF-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.84
Rot. Bonds6

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

N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 50926914) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID50926914
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC NameN-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN1CCN(c2nc3ncn(CC(=O)Nc4cccc(C(C)=O)c4)c(=O)c3s2)CC1
InChIInChI=1S/C21H24N6O3S/c1-3-25-7-9-26(10-8-25)21-24-19-18(31-21)20(30)27(13-22-19)12-17(29)23-16-6-4-5-15(11-16)14(2)28/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,23,29)
InChIKeyIVBHLZOWBCWBFF-UHFFFAOYSA-N
XLogP1.84
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 50926914) is N-(3-acetylphenyl)-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-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is CCN1CCN(c2nc3ncn(CC(=O)Nc4cccc(C(C)=O)c4)c(=O)c3s2)CC1.
What is the InChIKey of N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is IVBHLZOWBCWBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-3-25-7-9-26(10-8-25)21-24-19-18(31-21)20(30)27(13-22-19)12-17(29)23-16-6-4-5-15(11-16)14(2)28/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,23,29).
What are the key properties of N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 50926914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).