About 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile (PubChem CID 153147263) has the molecular formula C30H28ClN5O2
and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile |
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| PubChem CID | 153147263 |
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| Molecular Formula | C30H28ClN5O2 |
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| Molecular Weight | 526.04 g/mol |
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| Exact Mass | 525.19 |
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| IUPAC Name | 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile |
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| SMILES | C=C(CC1CCN(c2ccnc(Cl)n2)CC1)C(=O)c1ccc(-c2nc3cc(C#N)cc(C(C)C)c3o2)cc1 |
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| InChI | InChI=1S/C30H28ClN5O2/c1-18(2)24-15-21(17-32)16-25-28(24)38-29(34-25)23-6-4-22(5-7-23)27(37)19(3)14-20-9-12-36(13-10-20)26-8-11-33-30(31)35-26/h4-8,11,15-16,18,20H,3,9-10,12-14H2,1-2H3 |
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| InChIKey | VZTZVLDBXXGAFY-UHFFFAOYSA-N |
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| XLogP | 6.98 |
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| TPSA | 95.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.04 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile (CID 153147263) is 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile is C=C(CC1CCN(c2ccnc(Cl)n2)CC1)C(=O)c1ccc(-c2nc3cc(C#N)cc(C(C)C)c3o2)cc1.
What is the InChIKey of 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
The InChIKey is VZTZVLDBXXGAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2/c1-18(2)24-15-21(17-32)16-25-28(24)38-29(34-25)23-6-4-22(5-7-23)27(37)19(3)14-20-9-12-36(13-10-20)26-8-11-33-30(31)35-26/h4-8,11,15-16,18,20H,3,9-10,12-14H2,1-2H3.
What are the key properties of 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile?
2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile has a molecular weight of 526.04 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl]prop-2-enoyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 153147263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).