2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide

C21H19N5OS2 — CID 52999806

IUPAC2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide
SMILESCN(Cc1ccccc1)c1nc2ncnc(SCC(=O)Nc3ccccc3)c2s1
InChIInChI=1S/C21H19N5OS2/c1-26(12-15-8-4-2-5-9-15)21-25-19-18(29-21)20(23-14-22-19)28-13-17(27)24-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,24,27)
InChIKeyLTWXVSOSXIPPDB-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.45
Rot. Bonds7

About 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide

2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide (PubChem CID 52999806) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide
PubChem CID52999806
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide
SMILESCN(Cc1ccccc1)c1nc2ncnc(SCC(=O)Nc3ccccc3)c2s1
InChIInChI=1S/C21H19N5OS2/c1-26(12-15-8-4-2-5-9-15)21-25-19-18(29-21)20(23-14-22-19)28-13-17(27)24-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,24,27)
InChIKeyLTWXVSOSXIPPDB-UHFFFAOYSA-N
XLogP4.45
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide (CID 52999806) is 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide is CN(Cc1ccccc1)c1nc2ncnc(SCC(=O)Nc3ccccc3)c2s1.
What is the InChIKey of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is LTWXVSOSXIPPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-26(12-15-8-4-2-5-9-15)21-25-19-18(29-21)20(23-14-22-19)28-13-17(27)24-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,24,27).
What are the key properties of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide?
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 421.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 52999806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).