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

C21H24N6O4S — CID 20933920

IUPACN-(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
SMILESCCN1CCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c3s2)CC1
InChIInChI=1S/C21H24N6O4S/c1-2-25-5-7-26(8-6-25)21-24-19-18(32-21)20(29)27(13-22-19)12-17(28)23-14-3-4-15-16(11-14)31-10-9-30-15/h3-4,11,13H,2,5-10,12H2,1H3,(H,23,28)
InChIKeyZKFBIXWLXYWJBS-UHFFFAOYSA-N
MW456.53 g/mol
LogP1.40
Rot. Bonds5

About 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

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 (PubChem CID 20933920) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID20933920
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC NameN-(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
SMILESCCN1CCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c3s2)CC1
InChIInChI=1S/C21H24N6O4S/c1-2-25-5-7-26(8-6-25)21-24-19-18(32-21)20(29)27(13-22-19)12-17(28)23-14-3-4-15-16(11-14)31-10-9-30-15/h3-4,11,13H,2,5-10,12H2,1H3,(H,23,28)
InChIKeyZKFBIXWLXYWJBS-UHFFFAOYSA-N
XLogP1.40
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784906
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-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933913
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
2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 50927787
N-(3-chlorophenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784939
2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 50784828
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-(4-acetylphenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369169

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)c3s2)CC1.
What is the InChIKey of 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?
The InChIKey is ZKFBIXWLXYWJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-2-25-5-7-26(8-6-25)21-24-19-18(32-21)20(29)27(13-22-19)12-17(28)23-14-3-4-15-16(11-14)31-10-9-30-15/h3-4,11,13H,2,5-10,12H2,1H3,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 456.53 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20933920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).