About 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 11569347) has the molecular formula C27H30N6OS
and a molecular weight of 486.65 g/mol. Its IUPAC name is 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile |
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| PubChem CID | 11569347 |
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| Molecular Formula | C27H30N6OS |
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| Molecular Weight | 486.65 g/mol |
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| Exact Mass | 486.22 |
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| IUPAC Name | 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile |
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| SMILES | N#Cc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1 |
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| InChI | InChI=1S/C27H30N6OS/c28-18-19-5-4-6-20(17-19)24(34)25-26(29)31-27(35-25)30-21-7-9-22(10-8-21)33-15-11-23(12-16-33)32-13-2-1-3-14-32/h4-10,17,23H,1-3,11-16,29H2,(H,30,31) |
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| InChIKey | HLIGOVYSFXUTDD-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 98.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.65 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile (CID 11569347) is 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile is N#Cc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)nc2N)c1.
What is the InChIKey of 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is HLIGOVYSFXUTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c28-18-19-5-4-6-20(17-19)24(34)25-26(29)31-27(35-25)30-21-7-9-22(10-8-21)33-15-11-23(12-16-33)32-13-2-1-3-14-32/h4-10,17,23H,1-3,11-16,29H2,(H,30,31).
What are the key properties of 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 486.65 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 11569347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).