3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one

C21H18N6OS — CID 145412302

IUPAC3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3ccccc3)cc2s1
InChIInChI=1S/C21H18N6OS/c1-12-8-16-17(29-13(2)24-16)9-15(12)25-21-26-20(28)18-19(23-11-22-18)27(21)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,22,23)(H,25,26,28)
InChIKeyPACIUZOXDHHXCO-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.14
Rot. Bonds4

About 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one

3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one (PubChem CID 145412302) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one.

Molecular Properties

Compound Name3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
PubChem CID145412302
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3ccccc3)cc2s1
InChIInChI=1S/C21H18N6OS/c1-12-8-16-17(29-13(2)24-16)9-15(12)25-21-26-20(28)18-19(23-11-22-18)27(21)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,22,23)(H,25,26,28)
InChIKeyPACIUZOXDHHXCO-UHFFFAOYSA-N
XLogP4.14
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
CID 145412295
3-benzyl-2-(4-chloro-2,5-dimethylanilino)-7H-purin-6-one
CID 145412382
1-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291364
1-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-4-methoxy-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421367
1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291028
3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
CID 145412304
6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione;ethane
CID 145174036
[4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid
CID 66725715
2-methyl-5-(2-phenylethoxy)-1,3-benzothiazol-6-amine
CID 43450717
1-benzyl-5-ethoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290688
1-benzyl-3-(3-methoxy-2-methylphenyl)-7H-purine-2,6-dione
CID 2823236
2-methyl-5-(2-phenoxyethyl)-1,3-benzothiazole
CID 139783415

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one?
The IUPAC name of 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one (CID 145412302) is 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one.
What is the SMILES notation for 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one?
The canonical SMILES for 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one is Cc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3ccccc3)cc2s1.
What is the InChIKey of 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one?
The InChIKey is PACIUZOXDHHXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-12-8-16-17(29-13(2)24-16)9-15(12)25-21-26-20(28)18-19(23-11-22-18)27(21)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,22,23)(H,25,26,28).
What are the key properties of 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one?
3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one has a molecular weight of 402.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one is sourced from PubChem (CID 145412302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).