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

C23H23N5O2S2 — CID 52999862

IUPAC2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1ncnc2nc(N(C)Cc3ccccc3)sc12
InChIInChI=1S/C23H23N5O2S2/c1-3-30-18-12-8-7-11-17(18)26-19(29)14-31-22-20-21(24-15-25-22)27-23(32-20)28(2)13-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,26,29)
InChIKeyICKLIVJSAOWVEE-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.85
Rot. Bonds9

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

2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 52999862) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
PubChem CID52999862
Molecular FormulaC23H23N5O2S2
Molecular Weight465.60 g/mol
Exact Mass465.13
IUPAC Name2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1ncnc2nc(N(C)Cc3ccccc3)sc12
InChIInChI=1S/C23H23N5O2S2/c1-3-30-18-12-8-7-11-17(18)26-19(29)14-31-22-20-21(24-15-25-22)27-23(32-20)28(2)13-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,26,29)
InChIKeyICKLIVJSAOWVEE-UHFFFAOYSA-N
XLogP4.85
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide
CID 52999806
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 52999810
methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 52999413
N-(2-ethoxyphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072258
N-(2-ethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809707
N-(2-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440700
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3151668
2-(3-aminopyrazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 106678992
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 2158329
N-(2-ethoxyphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1074019
2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53073720
N-[2-(4-chlorophenyl)ethyl]-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999443

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-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (CID 52999862) is 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1ncnc2nc(N(C)Cc3ccccc3)sc12.
What is the InChIKey of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is ICKLIVJSAOWVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c1-3-30-18-12-8-7-11-17(18)26-19(29)14-31-22-20-21(24-15-25-22)27-23(32-20)28(2)13-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,26,29).
What are the key properties of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 465.60 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 52999862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).