N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

C22H18N6O3S — CID 1017396

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)Nc3cccc(-c4nc5ccccc5s4)c3)c2n(C)c1=O
InChIInChI=1S/C22H18N6O3S/c1-26-20-18(21(30)27(2)22(26)31)23-12-28(20)11-17(29)24-14-7-5-6-13(10-14)19-25-15-8-3-4-9-16(15)32-19/h3-10,12H,11H2,1-2H3,(H,24,29)
InChIKeyQURNWJNFQQAKMH-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.35
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (PubChem CID 1017396) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
PubChem CID1017396
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)Nc3cccc(-c4nc5ccccc5s4)c3)c2n(C)c1=O
InChIInChI=1S/C22H18N6O3S/c1-26-20-18(21(30)27(2)22(26)31)23-12-28(20)11-17(29)24-14-7-5-6-13(10-14)19-25-15-8-3-4-9-16(15)32-19/h3-10,12H,11H2,1-2H3,(H,24,29)
InChIKeyQURNWJNFQQAKMH-UHFFFAOYSA-N
XLogP2.35
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (CID 1017396) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is Cn1c(=O)c2ncn(CC(=O)Nc3cccc(-c4nc5ccccc5s4)c3)c2n(C)c1=O.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The InChIKey is QURNWJNFQQAKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-26-20-18(21(30)27(2)22(26)31)23-12-28(20)11-17(29)24-14-7-5-6-13(10-14)19-25-15-8-3-4-9-16(15)32-19/h3-10,12H,11H2,1-2H3,(H,24,29).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide has a molecular weight of 446.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is sourced from PubChem (CID 1017396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).