About [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
[(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 118885606) has the molecular formula C23H25N7O2
and a molecular weight of 431.50 g/mol. Its IUPAC name is [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
Molecular Properties
| Compound Name | [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone |
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| PubChem CID | 118885606 |
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| Molecular Formula | C23H25N7O2 |
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| Molecular Weight | 431.50 g/mol |
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| Exact Mass | 431.21 |
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| IUPAC Name | [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone |
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| SMILES | Cc1cnc(C(=O)N2CCCC(N(C)c3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)c1 |
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| InChI | InChI=1S/C23H25N7O2/c1-15-13-19(30-25-10-11-26-30)21(24-14-15)22(31)29-12-6-8-18(16(29)2)28(3)23-27-17-7-4-5-9-20(17)32-23/h4-5,7,9-11,13-14,16,18H,6,8,12H2,1-3H3/t16-,18?/m0/s1 |
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| InChIKey | WAVFTCZXODJVLZ-ATNAJCNCSA-N |
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| XLogP | 3.24 |
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| TPSA | 93.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 431.50 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 118885606) is [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1cnc(C(=O)N2CCCC(N(C)c3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)c1.
What is the InChIKey of [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is WAVFTCZXODJVLZ-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-15-13-19(30-25-10-11-26-30)21(24-14-15)22(31)29-12-6-8-18(16(29)2)28(3)23-27-17-7-4-5-9-20(17)32-23/h4-5,7,9-11,13-14,16,18H,6,8,12H2,1-3H3/t16-,18?/m0/s1.
What are the key properties of [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 431.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[1,3-benzoxazol-2-yl(methyl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 118885606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).