3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal
C87H86F6N18O13S6 — CID 159380635
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal
SMILESCC(=O)Oc1ccc(-c2nc(CCC=O)cs2)cn1.CN(C)c1ccc(-c2nc(CCC=O)cs2)cn1.Cn1ccnc1CCC=O.O=CCCc1csc(-c2ccc(C(F)(F)F)nc2)n1.O=CCCc1csc(-c2ccc(OC(F)(F)F)nc2)n1.O=CCCc1ncc[nH]1.O=CCCc1ncco1.O=CCCc1nccs1.[C-]#[N+]c1ccc(-c2nc(CCC=O)cs2)cn1
InChIInChI=1S/C13H15N3OS.C13H12N2O3S.C12H9F3N2O2S.C12H9F3N2OS.C12H9N3OS.C7H10N2O.C6H8N2O.C6H7NO2.C6H7NOS/c1-16(2)12-6-5-10(8-14-12)13-15-11(9-18-13)4-3-7-17;1-9(17)18-12-5-4-10(7-14-12)13-15-11(8-19-13)3-2-6-16;13-12(14,15)19-10-4-3-8(6-16-10)11-17-9(7-20-11)2-1-5-18;13-12(14,15)10-4-3-8(6-16-10)11-17-9(7-19-11)2-1-5-18;1-13-11-5-4-9(7-14-11)12-15-10(8-17-12)3-2-6-16;1-9-5-4-8-7(9)3-2-6-10;9-5-1-2-6-7-3-4-8-6;2*8-4-1-2-6-7-3-5-9-6/h5-9H,3-4H2,1-2H3;4-8H,2-3H2,1H3;3-7H,1-2H2;3-7H,1-2H2;4-8H,2-3H2;4-6H,2-3H2,1H3;3-5H,1-2H2,(H,7,8);2*3-5H,1-2H2
InChIKeyLKVYZJJMFBVAFM-UHFFFAOYSA-N
MW1898.15 g/mol
LogP17.32
Rot. Bonds35
About 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal
3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal (PubChem CID 159380635) has the molecular formula C87H86F6N18O13S6 and a molecular weight of 1898.15 g/mol. Its IUPAC name is 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal.
Molecular Properties
| Compound Name | 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal |
|---|---|
| PubChem CID | 159380635 |
| Molecular Formula | C87H86F6N18O13S6 |
| Molecular Weight | 1898.15 g/mol |
| Exact Mass | 1896.49 |
| IUPAC Name | 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal |
| SMILES | CC(=O)Oc1ccc(-c2nc(CCC=O)cs2)cn1.CN(C)c1ccc(-c2nc(CCC=O)cs2)cn1.Cn1ccnc1CCC=O.O=CCCc1csc(-c2ccc(C(F)(F)F)nc2)n1.O=CCCc1csc(-c2ccc(OC(F)(F)F)nc2)n1.O=CCCc1ncc[nH]1.O=CCCc1ncco1.O=CCCc1nccs1.[C-]#[N+]c1ccc(-c2nc(CCC=O)cs2)cn1 |
| InChI | InChI=1S/C13H15N3OS.C13H12N2O3S.C12H9F3N2O2S.C12H9F3N2OS.C12H9N3OS.C7H10N2O.C6H8N2O.C6H7NO2.C6H7NOS/c1-16(2)12-6-5-10(8-14-12)13-15-11(9-18-13)4-3-7-17;1-9(17)18-12-5-4-10(7-14-12)13-15-11(8-19-13)3-2-6-16;13-12(14,15)19-10-4-3-8(6-16-10)11-17-9(7-20-11)2-1-5-18;13-12(14,15)10-4-3-8(6-16-10)11-17-9(7-19-11)2-1-5-18;1-13-11-5-4-9(7-14-11)12-15-10(8-17-12)3-2-6-16;1-9-5-4-8-7(9)3-2-6-10;9-5-1-2-6-7-3-4-8-6;2*8-4-1-2-6-7-3-5-9-6/h5-9H,3-4H2,1-2H3;4-8H,2-3H2,1H3;3-7H,1-2H2;3-7H,1-2H2;4-8H,2-3H2;4-6H,2-3H2,1H3;3-5H,1-2H2,(H,7,8);2*3-5H,1-2H2 |
| InChIKey | LKVYZJJMFBVAFM-UHFFFAOYSA-N |
| XLogP | 17.32 |
| TPSA | 411.08 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1898.15 |
| LogP ≤ 5 | 17.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal?
The IUPAC name of 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal (CID 159380635) is 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal.
What is the SMILES notation for 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal?
The canonical SMILES for 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal is CC(=O)Oc1ccc(-c2nc(CCC=O)cs2)cn1.CN(C)c1ccc(-c2nc(CCC=O)cs2)cn1.Cn1ccnc1CCC=O.O=CCCc1csc(-c2ccc(C(F)(F)F)nc2)n1.O=CCCc1csc(-c2ccc(OC(F)(F)F)nc2)n1.O=CCCc1ncc[nH]1.O=CCCc1ncco1.O=CCCc1nccs1.[C-]#[N+]c1ccc(-c2nc(CCC=O)cs2)cn1.
What is the InChIKey of 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal?
The InChIKey is LKVYZJJMFBVAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS.C13H12N2O3S.C12H9F3N2O2S.C12H9F3N2OS.C12H9N3OS.C7H10N2O.C6H8N2O.C6H7NO2.C6H7NOS/c1-16(2)12-6-5-10(8-14-12)13-15-11(9-18-13)4-3-7-17;1-9(17)18-12-5-4-10(7-14-12)13-15-11(8-19-13)3-2-6-16;13-12(14,15)19-10-4-3-8(6-16-10)11-17-9(7-20-11)2-1-5-18;13-12(14,15)10-4-3-8(6-16-10)11-17-9(7-19-11)2-1-5-18;1-13-11-5-4-9(7-14-11)12-15-10(8-17-12)3-2-6-16;1-9-5-4-8-7(9)3-2-6-10;9-5-1-2-6-7-3-4-8-6;2*8-4-1-2-6-7-3-5-9-6/h5-9H,3-4H2,1-2H3;4-8H,2-3H2,1H3;3-7H,1-2H2;3-7H,1-2H2;4-8H,2-3H2;4-6H,2-3H2,1H3;3-5H,1-2H2,(H,7,8);2*3-5H,1-2H2.
What are the key properties of 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal?
3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal has a molecular weight of 1898.15 g/mol, XLogP of 17.32, 35 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-(1H-imidazol-2-yl)propanal;3-[2-(6-isocyano-3-pyridinyl)-1,3-thiazol-4-yl]propanal;3-(1-methylimidazol-2-yl)propanal;3-(1,3-oxazol-2-yl)propanal;[5-[4-(3-oxopropyl)-1,3-thiazol-2-yl]-2-pyridinyl] acetate;3-(1,3-thiazol-2-yl)propanal;3-[2-[6-(trifluoromethoxy)-3-pyridinyl]-1,3-thiazol-4-yl]propanal;3-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanal is sourced from PubChem (CID 159380635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159380635 — identifiers, structure, computed properties (public domain)
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