C125H146N34O15S2 — CID 159474333
1-[1-[(3-acetamidophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 159474333) has the molecular formula C125H146N34O15S2 and a molecular weight of 2428.90 g/mol. Its IUPAC name is 1-[1-[(3-acetamidophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.
| Compound Name | 1-[1-[(3-acetamidophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide |
|---|---|
| PubChem CID | 159474333 |
| Molecular Formula | C125H146N34O15S2 |
| Molecular Weight | 2428.90 g/mol |
| Exact Mass | 2427.11 |
| IUPAC Name | 1-[1-[(3-acetamidophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide |
| SMILES | [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc3c(c2)CC=C3)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc3c(c2)CC=N3)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(NC(C)=O)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(NS(=O)(=O)CC)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 |
| InChI | InChI=1S/C28H31N7O4S.C25H28N6O2.C24H31N7O4S.C24H29N7O3.C24H27N7O2/c1-30-19-28(35-18-24(25(29)36)26(32-35)31-27(37)21-10-11-21)12-14-34(15-13-28)17-20-6-5-7-22(16-20)33-40(38,39)23-8-3-2-4-9-23;1-27-16-25(31-15-21(22(26)32)23(29-31)28-24(33)19-7-8-19)9-11-30(12-10-25)14-17-5-6-18-3-2-4-20(18)13-17;1-3-36(34,35)29-19-6-4-5-17(13-19)14-30-11-9-24(10-12-30,16-26-2)31-15-20(21(25)32)22(28-31)27-23(33)18-7-8-18;1-16(32)27-19-5-3-4-17(12-19)13-30-10-8-24(9-11-30,15-26-2)31-14-20(21(25)33)22(29-31)28-23(34)18-6-7-18;1-26-15-24(31-14-19(21(25)32)22(29-31)28-23(33)17-3-4-17)7-10-30(11-8-24)13-16-2-5-20-18(12-16)6-9-27-20/h2-9,16,18,21,33H,10-15,17,19H2,(H2,29,36)(H,31,32,37);2-3,5-6,13,15,19H,4,7-12,14,16H2,(H2,26,32)(H,28,29,33);4-6,13,15,18,29H,3,7-12,14,16H2,1H3,(H2,25,32)(H,27,28,33);3-5,12,14,18H,6-11,13,15H2,1H3,(H2,25,33)(H,27,32)(H,28,29,34);2,5,9,12,14,17H,3-4,6-8,10-11,13,15H2,(H2,25,32)(H,28,29,33) |
| InChIKey | LWENLWFXAXYGBH-UHFFFAOYSA-N |
| XLogP | 12.55 |
| TPSA | 621.85 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 176 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2428.90 |
| LogP ≤ 5 | 12.55 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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