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

C21H24N6O4S — CID 20933955

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN1CCN(c2nc3ncn(CC(=O)NCc4ccc5c(c4)OCO5)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(12-23-19)11-17(28)22-10-14-3-4-15-16(9-14)31-13-30-15/h3-4,9,12H,2,5-8,10-11,13H2,1H3,(H,22,28)
InChIKeyABGQOLZXTZVXBW-UHFFFAOYSA-N
MW456.53 g/mol
LogP1.04
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 20933955) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID20933955
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN1CCN(c2nc3ncn(CC(=O)NCc4ccc5c(c4)OCO5)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(12-23-19)11-17(28)22-10-14-3-4-15-16(9-14)31-13-30-15/h3-4,9,12H,2,5-8,10-11,13H2,1H3,(H,22,28)
InChIKeyABGQOLZXTZVXBW-UHFFFAOYSA-N
XLogP1.04
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 20933955) is N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is CCN1CCN(c2nc3ncn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)c3s2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is ABGQOLZXTZVXBW-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(12-23-19)11-17(28)22-10-14-3-4-15-16(9-14)31-13-30-15/h3-4,9,12H,2,5-8,10-11,13H2,1H3,(H,22,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-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 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 20933955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).