5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
C100H113N23O8S6 — CID 162207847
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1nc(-c2ccncc2)sc1CN1CCCC1.CC(=O)c1nc(-c2ccncc2)sc1CN1CCCCC1.CC(=O)c1nc(-c2ccncc2)sc1CN1CCNCC1.CC(=O)c1nc(-c2ccncc2)sc1CN1CCOCC1.CCOC(=O)c1sc(-c2ccncc2)nc1Nc1ccccc1N.Cc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NC4CCCCC4)s3)n2)c1
InChIInChI=1S/C22H26N6OS.C17H16N4O2S.C16H19N3OS.C15H18N4OS.C15H17N3O2S.C15H17N3OS/c1-13-10-14(2)12-16(11-13)26-22-24-9-8-17(27-22)20-28-18(19(23)29)21(30-20)25-15-6-4-3-5-7-15;1-2-23-17(22)14-15(20-13-6-4-3-5-12(13)18)21-16(24-14)11-7-9-19-10-8-11;1-12(20)15-14(11-19-9-3-2-4-10-19)21-16(18-15)13-5-7-17-8-6-13;1-11(20)14-13(10-19-8-6-17-7-9-19)21-15(18-14)12-2-4-16-5-3-12;1-11(19)14-13(10-18-6-8-20-9-7-18)21-15(17-14)12-2-4-16-5-3-12;1-11(19)14-13(10-18-8-2-3-9-18)20-15(17-14)12-4-6-16-7-5-12/h8-12,15,25H,3-7H2,1-2H3,(H2,23,29)(H,24,26,27);3-10,20H,2,18H2,1H3;5-8H,2-4,9-11H2,1H3;2-5,17H,6-10H2,1H3;2-5H,6-10H2,1H3;4-7H,2-3,8-10H2,1H3
InChIKeyZSLCYAPLNYBXHN-UHFFFAOYSA-N
MW1957.56 g/mol
LogP18.96
Rot. Bonds27
About 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 162207847) has the molecular formula C100H113N23O8S6 and a molecular weight of 1957.56 g/mol. Its IUPAC name is 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone.
Molecular Properties
| Compound Name | 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone |
|---|---|
| PubChem CID | 162207847 |
| Molecular Formula | C100H113N23O8S6 |
| Molecular Weight | 1957.56 g/mol |
| Exact Mass | 1955.75 |
| IUPAC Name | 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone |
| SMILES | CC(=O)c1nc(-c2ccncc2)sc1CN1CCCC1.CC(=O)c1nc(-c2ccncc2)sc1CN1CCCCC1.CC(=O)c1nc(-c2ccncc2)sc1CN1CCNCC1.CC(=O)c1nc(-c2ccncc2)sc1CN1CCOCC1.CCOC(=O)c1sc(-c2ccncc2)nc1Nc1ccccc1N.Cc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NC4CCCCC4)s3)n2)c1 |
| InChI | InChI=1S/C22H26N6OS.C17H16N4O2S.C16H19N3OS.C15H18N4OS.C15H17N3O2S.C15H17N3OS/c1-13-10-14(2)12-16(11-13)26-22-24-9-8-17(27-22)20-28-18(19(23)29)21(30-20)25-15-6-4-3-5-7-15;1-2-23-17(22)14-15(20-13-6-4-3-5-12(13)18)21-16(24-14)11-7-9-19-10-8-11;1-12(20)15-14(11-19-9-3-2-4-10-19)21-16(18-15)13-5-7-17-8-6-13;1-11(20)14-13(10-19-8-6-17-7-9-19)21-15(18-14)12-2-4-16-5-3-12;1-11(19)14-13(10-18-6-8-20-9-7-18)21-15(17-14)12-2-4-16-5-3-12;1-11(19)14-13(10-18-8-2-3-9-18)20-15(17-14)12-4-6-16-7-5-12/h8-12,15,25H,3-7H2,1-2H3,(H2,23,29)(H,24,26,27);3-10,20H,2,18H2,1H3;5-8H,2-4,9-11H2,1H3;2-5,17H,6-10H2,1H3;2-5H,6-10H2,1H3;4-7H,2-3,8-10H2,1H3 |
| InChIKey | ZSLCYAPLNYBXHN-UHFFFAOYSA-N |
| XLogP | 18.96 |
| TPSA | 401.57 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 137 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1957.56 |
| LogP ≤ 5 | 18.96 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone (CID 162207847) is 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone is CC(=O)c1nc(-c2ccncc2)sc1CN1CCCC1.CC(=O)c1nc(-c2ccncc2)sc1CN1CCCCC1.CC(=O)c1nc(-c2ccncc2)sc1CN1CCNCC1.CC(=O)c1nc(-c2ccncc2)sc1CN1CCOCC1.CCOC(=O)c1sc(-c2ccncc2)nc1Nc1ccccc1N.Cc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NC4CCCCC4)s3)n2)c1.
What is the InChIKey of 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is ZSLCYAPLNYBXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS.C17H16N4O2S.C16H19N3OS.C15H18N4OS.C15H17N3O2S.C15H17N3OS/c1-13-10-14(2)12-16(11-13)26-22-24-9-8-17(27-22)20-28-18(19(23)29)21(30-20)25-15-6-4-3-5-7-15;1-2-23-17(22)14-15(20-13-6-4-3-5-12(13)18)21-16(24-14)11-7-9-19-10-8-11;1-12(20)15-14(11-19-9-3-2-4-10-19)21-16(18-15)13-5-7-17-8-6-13;1-11(20)14-13(10-19-8-6-17-7-9-19)21-15(18-14)12-2-4-16-5-3-12;1-11(19)14-13(10-18-6-8-20-9-7-18)21-15(17-14)12-2-4-16-5-3-12;1-11(19)14-13(10-18-8-2-3-9-18)20-15(17-14)12-4-6-16-7-5-12/h8-12,15,25H,3-7H2,1-2H3,(H2,23,29)(H,24,26,27);3-10,20H,2,18H2,1H3;5-8H,2-4,9-11H2,1H3;2-5,17H,6-10H2,1H3;2-5H,6-10H2,1H3;4-7H,2-3,8-10H2,1H3.
What are the key properties of 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone?
5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 1957.56 g/mol, XLogP of 18.96, 27 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazole-4-carboxamide;ethyl 4-(2-aminoanilino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate;1-[5-(morpholin-4-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperazin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[5-(piperidin-1-ylmethyl)-2-pyridin-4-yl-1,3-thiazol-4-yl]ethanone;1-[2-pyridin-4-yl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 162207847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162207847 — identifiers, structure, computed properties (public domain)
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