C108H183N17O13S3 — CID 158489624
2-amino-1-(4-propan-2-ylpiperidin-1-yl)ethanone;tert-butyl N-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]carbamate;N,N-dimethyl-4-propan-2-ylpiperidine-1-sulfonamide;1-methylsulfonyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;1-(4-propan-2-ylpiperidin-1-yl)ethanone;4-(4-propan-2-ylpyrazol-1-yl)piperidine;2-propan-2-ylpyridine;5-propan-2-ylpyrimidin-2-amine;1-propan-2-ylpyrrole (PubChem CID 158489624) has the molecular formula C108H183N17O13S3 and a molecular weight of 2023.96 g/mol. Its IUPAC name is 2-amino-1-(4-propan-2-ylpiperidin-1-yl)ethanone;tert-butyl N-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]carbamate;N,N-dimethyl-4-propan-2-ylpiperidine-1-sulfonamide;1-methylsulfonyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;1-(4-propan-2-ylpiperidin-1-yl)ethanone;4-(4-propan-2-ylpyrazol-1-yl)piperidine;2-propan-2-ylpyridine;5-propan-2-ylpyrimidin-2-amine;1-propan-2-ylpyrrole.
| Compound Name | 2-amino-1-(4-propan-2-ylpiperidin-1-yl)ethanone;tert-butyl N-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]carbamate;N,N-dimethyl-4-propan-2-ylpiperidine-1-sulfonamide;1-methylsulfonyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;1-(4-propan-2-ylpiperidin-1-yl)ethanone;4-(4-propan-2-ylpyrazol-1-yl)piperidine;2-propan-2-ylpyridine;5-propan-2-ylpyrimidin-2-amine;1-propan-2-ylpyrrole |
|---|---|
| PubChem CID | 158489624 |
| Molecular Formula | C108H183N17O13S3 |
| Molecular Weight | 2023.96 g/mol |
| Exact Mass | 2022.33 |
| IUPAC Name | 2-amino-1-(4-propan-2-ylpiperidin-1-yl)ethanone;tert-butyl N-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]carbamate;N,N-dimethyl-4-propan-2-ylpiperidine-1-sulfonamide;1-methylsulfonyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;1-(4-propan-2-ylpiperidin-1-yl)ethanone;4-(4-propan-2-ylpyrazol-1-yl)piperidine;2-propan-2-ylpyridine;5-propan-2-ylpyrimidin-2-amine;1-propan-2-ylpyrrole |
| SMILES | CC(=O)N1CCC(C(C)C)CC1.CC(C)C1CCN(C(=O)CN)CC1.CC(C)C1CCN(S(=O)(=O)N(C)C)CC1.CC(C)C1CCN(S(C)(=O)=O)CC1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc1.CC(C)c1ccccn1.CC(C)c1cnc(N)nc1.CC(C)c1cnn(C2CCNCC2)c1.CC(C)n1cccc1 |
| InChI | InChI=1S/C16H26N2O4S.C11H19N3.C10H22N2O2S.C10H20N2O.C10H19NO.C10H13NO.C10H12O2.C9H19NO2S.C8H11N.C7H11N3.C7H11N/c1-12(2)13-6-8-14(9-7-13)23(20,21)18-11-10-17-15(19)22-16(3,4)5;1-9(2)10-7-13-14(8-10)11-3-5-12-6-4-11;1-9(2)10-5-7-12(8-6-10)15(13,14)11(3)4;1-8(2)9-3-5-12(6-4-9)10(13)7-11;1-8(2)10-4-6-11(7-5-10)9(3)12;2*1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-9-7(8)10-4-6;1-7(2)8-5-3-4-6-8/h6-9,12,18H,10-11H2,1-5H3,(H,17,19);7-9,11-12H,3-6H2,1-2H3;9-10H,5-8H2,1-4H3;8-9H,3-7,11H2,1-2H3;8,10H,4-7H2,1-3H3;3-7H,1-2H3,(H2,11,12);3-7H,1-2H3,(H,11,12);8-9H,4-7H2,1-3H3;3-7H,1-2H3;3-5H,1-2H3,(H2,8,9,10);3-7H,1-2H3 |
| InChIKey | HINOYCXOKIHETK-UHFFFAOYSA-N |
| XLogP | 19.63 |
| TPSA | 409.00 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 141 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2023.96 |
| LogP ≤ 5 | 19.63 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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