About [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (PubChem CID 11677262) has the molecular formula C27H33N5OS
and a molecular weight of 475.66 g/mol. Its IUPAC name is [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.
Molecular Properties
| Compound Name | [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone |
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| PubChem CID | 11677262 |
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| Molecular Formula | C27H33N5OS |
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| Molecular Weight | 475.66 g/mol |
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| Exact Mass | 475.24 |
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| IUPAC Name | [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone |
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| SMILES | CCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)c1 |
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| InChI | InChI=1S/C27H33N5OS/c1-2-19-6-5-7-20(18-19)24(33)25-26(28)30-27(34-25)29-21-8-10-22(11-9-21)32-16-12-23(13-17-32)31-14-3-4-15-31/h5-11,18,23H,2-4,12-17,28H2,1H3,(H,29,30) |
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| InChIKey | AVCICTOLSPUXSW-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 74.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.66 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone (CID 11677262) is [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is CCc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)c1.
What is the InChIKey of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
The InChIKey is AVCICTOLSPUXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS/c1-2-19-6-5-7-20(18-19)24(33)25-26(28)30-27(34-25)29-21-8-10-22(11-9-21)32-16-12-23(13-17-32)31-14-3-4-15-31/h5-11,18,23H,2-4,12-17,28H2,1H3,(H,29,30).
What are the key properties of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone?
[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone has a molecular weight of 475.66 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone is sourced from PubChem (CID 11677262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).