N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide

C23H20N6O2S2 — CID 3228914

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nc(-c4ccc(C)cc4)nc4nc[nH]c34)sc2c1
InChIInChI=1S/C23H20N6O2S2/c1-3-31-15-8-9-16-17(10-15)33-23(26-16)27-18(30)11-32-22-19-21(25-12-24-19)28-20(29-22)14-6-4-13(2)5-7-14/h4-10,12H,3,11H2,1-2H3,(H,26,27,30)(H,24,25,28,29)
InChIKeySAQSGMDDOKHIRA-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.07
Rot. Bonds7

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide (PubChem CID 3228914) has the molecular formula C23H20N6O2S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide
PubChem CID3228914
Molecular FormulaC23H20N6O2S2
Molecular Weight476.59 g/mol
Exact Mass476.11
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nc(-c4ccc(C)cc4)nc4nc[nH]c34)sc2c1
InChIInChI=1S/C23H20N6O2S2/c1-3-31-15-8-9-16-17(10-15)33-23(26-16)27-18(30)11-32-22-19-21(25-12-24-19)28-20(29-22)14-6-4-13(2)5-7-14/h4-10,12H,3,11H2,1-2H3,(H,26,27,30)(H,24,25,28,29)
InChIKeySAQSGMDDOKHIRA-UHFFFAOYSA-N
XLogP5.07
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide (CID 3228914) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide is CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccc(C)cc4)nc4nc[nH]c34)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide?
The InChIKey is SAQSGMDDOKHIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S2/c1-3-31-15-8-9-16-17(10-15)33-23(26-16)27-18(30)11-32-22-19-21(25-12-24-19)28-20(29-22)14-6-4-13(2)5-7-14/h4-10,12H,3,11H2,1-2H3,(H,26,27,30)(H,24,25,28,29).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide has a molecular weight of 476.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[2-(4-methylphenyl)-7H-purin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3228914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).