About N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide
N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide (PubChem CID 142244578) has the molecular formula C26H23Cl2N6O2S+
and a molecular weight of 554.48 g/mol. Its IUPAC name is N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide |
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| PubChem CID | 142244578 |
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| Molecular Formula | C26H23Cl2N6O2S+ |
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| Molecular Weight | 554.48 g/mol |
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| Exact Mass | 553.10 |
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| IUPAC Name | N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide |
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| SMILES | O=C(NC1CCN(c2cc[nH+]c(Cl)n2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1 |
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| InChI | InChI=1S/C26H22Cl2N6O2S/c27-23-6-5-22(37-23)21-14-18(32-36-21)15-34-19-4-2-1-3-16(19)13-20(34)25(35)30-17-8-11-33(12-9-17)24-7-10-29-26(28)31-24/h1-7,10,13-14,17H,8-9,11-12,15H2,(H,30,35)/p+1 |
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| InChIKey | YSCLDBIQLDEDMZ-UHFFFAOYSA-O |
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| XLogP | 5.32 |
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| TPSA | 90.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.48 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?
The IUPAC name of N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide (CID 142244578) is N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide.
What is the SMILES notation for N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?
The canonical SMILES for N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide is O=C(NC1CCN(c2cc[nH+]c(Cl)n2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?
The InChIKey is YSCLDBIQLDEDMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22Cl2N6O2S/c27-23-6-5-22(37-23)21-14-18(32-36-21)15-34-19-4-2-1-3-16(19)13-20(34)25(35)30-17-8-11-33(12-9-17)24-7-10-29-26(28)31-24/h1-7,10,13-14,17H,8-9,11-12,15H2,(H,30,35)/p+1.
What are the key properties of N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide?
N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide has a molecular weight of 554.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloropyrimidin-1-ium-4-yl)piperidin-4-yl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxamide is sourced from PubChem (CID 142244578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).