91J
Summary
| Name: | 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one |
| Formula: | C17 H24 N4 O S |
| Formal charge: | 0 |
| Formula weight: | 332.464 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one |
| OpenEye OEToolkits | 2.0.6 | 2-[(1-methylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CN(CCC1CNC3=Nc2sc4CCCCc4c2C(N3)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C17H24N4OS/c1-21-8-6-11(7-9-21)10-18-17-19-15(22)14-12-4-2-3-5-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20,22) |
| InChIKey | InChI | 1.03 | JXQVQMRDGUVMOA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)CNC2=Nc3sc4CCCCc4c3C(=O)N2 |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)CNC2=Nc3sc4CCCCc4c3C(=O)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCC(CC1)CNC2=Nc3c(c4c(s3)CCCC4)C(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCC(CC1)CNC2=Nc3c(c4c(s3)CCCC4)C(=O)N2 |
