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

C23H21N7O3S — CID 43987178

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12
InChIInChI=1S/C23H21N7O3S/c1-14-7-6-9-16-18(14)26-22(34-16)30(11-15-8-4-5-10-24-15)17(31)12-29-13-25-20-19(29)21(32)28(3)23(33)27(20)2/h4-10,13H,11-12H2,1-3H3
InChIKeyQVMSCHQGOFGVLB-UHFFFAOYSA-N
MW475.53 g/mol
LogP1.98
Rot. Bonds5

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43987178) has the molecular formula C23H21N7O3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID43987178
Molecular FormulaC23H21N7O3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12
InChIInChI=1S/C23H21N7O3S/c1-14-7-6-9-16-18(14)26-22(34-16)30(11-15-8-4-5-10-24-15)17(31)12-29-13-25-20-19(29)21(32)28(3)23(33)27(20)2/h4-10,13H,11-12H2,1-3H3
InChIKeyQVMSCHQGOFGVLB-UHFFFAOYSA-N
XLogP1.98
TPSA107.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987290
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987346
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987122
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26899056
2-(benzotriazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987187
2-(2,4-dimethylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41019373
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
N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 40519143
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 742942
2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41055322
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 41055349
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclopentanecarboxamide
CID 43986411

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 43987178) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is Cc1cccc2sc(N(Cc3ccccn3)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-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is QVMSCHQGOFGVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3S/c1-14-7-6-9-16-18(14)26-22(34-16)30(11-15-8-4-5-10-24-15)17(31)12-29-13-25-20-19(29)21(32)28(3)23(33)27(20)2/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 475.53 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43987178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).