N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide
C107H107N35O18S4 — CID 159990910
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1.Cc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1.Cc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)CCC3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccccc3s2)n(C)c1=O
InChIInChI=1S/C20H24N6O3.C19H18N6O3S.C18H19N5O3.2C17H16N6O3S.C16H14N6O3S/c1-23-18-17(19(28)24(2)20(23)29)26(13-21-18)12-16(27)22-14-6-8-15(9-7-14)25-10-4-3-5-11-25;1-11-4-6-12(7-5-11)13-9-29-18(21-13)22-14(26)8-25-10-20-16-15(25)17(27)24(3)19(28)23(16)2;1-21-16-15(17(25)22(2)18(21)26)23(10-19-16)9-14(24)20-13-7-6-11-4-3-5-12(11)8-13;2*1-9-4-5-10-11(6-9)27-16(19-10)20-12(24)7-23-8-18-14-13(23)15(25)22(3)17(26)21(14)2;1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,22,27);4-7,9-10H,8H2,1-3H3,(H,21,22,26);6-8,10H,3-5,9H2,1-2H3,(H,20,24);2*4-6,8H,7H2,1-3H3,(H,19,20,24);3-6,8H,7H2,1-2H3,(H,18,19,23)
InChIKeyOGXXKXKVHRSKPA-UHFFFAOYSA-N
MW2299.53 g/mol
LogP5.79
Rot. Bonds20
About N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide
N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 159990910) has the molecular formula C107H107N35O18S4 and a molecular weight of 2299.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide.
Molecular Properties
| Compound Name | N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide |
|---|---|
| PubChem CID | 159990910 |
| Molecular Formula | C107H107N35O18S4 |
| Molecular Weight | 2299.53 g/mol |
| Exact Mass | 2297.74 |
| IUPAC Name | N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide |
| SMILES | Cc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1.Cc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1.Cc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)CCC3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccccc3s2)n(C)c1=O |
| InChI | InChI=1S/C20H24N6O3.C19H18N6O3S.C18H19N5O3.2C17H16N6O3S.C16H14N6O3S/c1-23-18-17(19(28)24(2)20(23)29)26(13-21-18)12-16(27)22-14-6-8-15(9-7-14)25-10-4-3-5-11-25;1-11-4-6-12(7-5-11)13-9-29-18(21-13)22-14(26)8-25-10-20-16-15(25)17(27)24(3)19(28)23(16)2;1-21-16-15(17(25)22(2)18(21)26)23(10-19-16)9-14(24)20-13-7-6-11-4-3-5-12(11)8-13;2*1-9-4-5-10-11(6-9)27-16(19-10)20-12(24)7-23-8-18-14-13(23)15(25)22(3)17(26)21(14)2;1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,22,27);4-7,9-10H,8H2,1-3H3,(H,21,22,26);6-8,10H,3-5,9H2,1-2H3,(H,20,24);2*4-6,8H,7H2,1-3H3,(H,19,20,24);3-6,8H,7H2,1-2H3,(H,18,19,23) |
| InChIKey | OGXXKXKVHRSKPA-UHFFFAOYSA-N |
| XLogP | 5.79 |
| TPSA | 600.32 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 164 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2299.53 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 51 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide (CID 159990910) is N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide is Cc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1.Cc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1.Cc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)CCC3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccccc3s2)n(C)c1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is OGXXKXKVHRSKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3.C19H18N6O3S.C18H19N5O3.2C17H16N6O3S.C16H14N6O3S/c1-23-18-17(19(28)24(2)20(23)29)26(13-21-18)12-16(27)22-14-6-8-15(9-7-14)25-10-4-3-5-11-25;1-11-4-6-12(7-5-11)13-9-29-18(21-13)22-14(26)8-25-10-20-16-15(25)17(27)24(3)19(28)23(16)2;1-21-16-15(17(25)22(2)18(21)26)23(10-19-16)9-14(24)20-13-7-6-11-4-3-5-12(11)8-13;2*1-9-4-5-10-11(6-9)27-16(19-10)20-12(24)7-23-8-18-14-13(23)15(25)22(3)17(26)21(14)2;1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,22,27);4-7,9-10H,8H2,1-3H3,(H,21,22,26);6-8,10H,3-5,9H2,1-2H3,(H,20,24);2*4-6,8H,7H2,1-3H3,(H,19,20,24);3-6,8H,7H2,1-2H3,(H,18,19,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 2299.53 g/mol, XLogP of 5.79, 20 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide);2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 159990910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159990910 — identifiers, structure, computed properties (public domain)
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