2D6
Summary
| Name: | N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide |
| Formula: | C24 H24 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 448.537 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide |
| OpenEye OEToolkits | 1.7.6 | N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxidanylidene-3H-quinazolin-2-yl)sulfanyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc4ccc(OC3CCC(NC(=O)CCSC2=Nc1c(cccc1)C(=O)N2)CC3)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)/t17-,19- |
| InChIKey | InChI | 1.03 | MCMCBDOVNWSRNM-UAPYVXQJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@@H]3CC[C@H](CC3)Oc4ccc(cc4)C#N |
| SMILES | CACTVS | 3.385 | O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)Oc4ccc(cc4)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N |
