N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C25H24N6O3S — CID 26899056

IUPACN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc2c1C
InChIInChI=1S/C25H24N6O3S/c1-15-10-11-18-20(16(15)2)27-24(35-18)31(12-17-8-6-5-7-9-17)19(32)13-30-14-26-22-21(30)23(33)29(4)25(34)28(22)3/h5-11,14H,12-13H2,1-4H3
InChIKeyXSMCOPGRGHEHRX-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.89
Rot. Bonds5

About N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 26899056) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID26899056
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC NameN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc2c1C
InChIInChI=1S/C25H24N6O3S/c1-15-10-11-18-20(16(15)2)27-24(35-18)31(12-17-8-6-5-7-9-17)19(32)13-30-14-26-22-21(30)23(33)29(4)25(34)28(22)3/h5-11,14H,12-13H2,1-4H3
InChIKeyXSMCOPGRGHEHRX-UHFFFAOYSA-N
XLogP2.89
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987178
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987290
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
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987346
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 86883018
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-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43962502
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43962529
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 43962171
[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate
CID 9230170

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 26899056) is N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cc1ccc2sc(N(Cc3ccccc3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc2c1C.
What is the InChIKey of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is XSMCOPGRGHEHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-15-10-11-18-20(16(15)2)27-24(35-18)31(12-17-8-6-5-7-9-17)19(32)13-30-14-26-22-21(30)23(33)29(4)25(34)28(22)3/h5-11,14H,12-13H2,1-4H3.
What are the key properties of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 488.57 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 26899056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).