2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

C24H23N7O4S — CID 43967872

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12
InChIInChI=1S/C24H23N7O4S/c1-14-7-8-16(35-4)18-20(14)36-23(27-18)31(11-15-6-5-9-25-10-15)17(32)12-30-13-26-21-19(30)22(33)29(3)24(34)28(21)2/h5-10,13H,11-12H2,1-4H3
InChIKeyHDZIXPSRKASYPY-UHFFFAOYSA-N
MW505.56 g/mol
LogP1.99
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 43967872) has the molecular formula C24H23N7O4S and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID43967872
Molecular FormulaC24H23N7O4S
Molecular Weight505.56 g/mol
Exact Mass505.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12
InChIInChI=1S/C24H23N7O4S/c1-14-7-8-16(35-4)18-20(14)36-23(27-18)31(11-15-6-5-9-25-10-15)17(32)12-30-13-26-21-19(30)22(33)29(3)24(34)28(21)2/h5-10,13H,11-12H2,1-4H3
InChIKeyHDZIXPSRKASYPY-UHFFFAOYSA-N
XLogP1.99
TPSA117.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 43967882
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967682
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26899056
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41362905
2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41340941
4-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508358
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319228
2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987463
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967888
3,5-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996027
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319211
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987178

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 43967872) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is HDZIXPSRKASYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4S/c1-14-7-8-16(35-4)18-20(14)36-23(27-18)31(11-15-6-5-9-25-10-15)17(32)12-30-13-26-21-19(30)22(33)29(3)24(34)28(21)2/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 505.56 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 43967872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).