About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 10239497) has the molecular formula C25H26ClN5O4S
and a molecular weight of 528.03 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
Molecular Properties
| Compound Name | 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide |
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| PubChem CID | 10239497 |
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| Molecular Formula | C25H26ClN5O4S |
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| Molecular Weight | 528.03 g/mol |
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| Exact Mass | 527.14 |
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| IUPAC Name | 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide |
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| SMILES | CC(C)N1CCC(NC(=O)c2cc3cc([N+](=O)[O-])ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 |
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| InChI | InChI=1S/C25H26ClN5O4S/c1-15(2)29-9-7-17(8-10-29)27-25(32)21-12-16-11-19(31(33)34)3-4-20(16)30(21)14-18-13-22(35-28-18)23-5-6-24(26)36-23/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H,27,32) |
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| InChIKey | IGEMJMNVYQORGC-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 106.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.03 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (CID 10239497) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is CC(C)N1CCC(NC(=O)c2cc3cc([N+](=O)[O-])ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The InChIKey is IGEMJMNVYQORGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-15(2)29-9-7-17(8-10-29)27-25(32)21-12-16-11-19(31(33)34)3-4-20(16)30(21)14-18-13-22(35-28-18)23-5-6-24(26)36-23/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H,27,32).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 528.03 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-nitro-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 10239497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).