About [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid (PubChem CID 146051882) has the molecular formula C29H30N4O5S
and a molecular weight of 546.65 g/mol. Its IUPAC name is [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid.
Molecular Properties
| Compound Name | [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid |
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| PubChem CID | 146051882 |
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| Molecular Formula | C29H30N4O5S |
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| Molecular Weight | 546.65 g/mol |
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| Exact Mass | 546.19 |
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| IUPAC Name | [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid |
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| SMILES | CC1CCCN(C(=O)c2ccc(CSc3nc4cccnc4n3Cc3ccccc3)cc2)C1.O=C(O)C(=O)O |
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| InChI | InChI=1S/C27H28N4OS.C2H2O4/c1-20-7-6-16-30(17-20)26(32)23-13-11-22(12-14-23)19-33-27-29-24-10-5-15-28-25(24)31(27)18-21-8-3-2-4-9-21;3-1(4)2(5)6/h2-5,8-15,20H,6-7,16-19H2,1H3;(H,3,4)(H,5,6) |
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| InChIKey | JJNUXZGQXPCLEP-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 125.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.65 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
The IUPAC name of [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid (CID 146051882) is [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid.
What is the SMILES notation for [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
The canonical SMILES for [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid is CC1CCCN(C(=O)c2ccc(CSc3nc4cccnc4n3Cc3ccccc3)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
The InChIKey is JJNUXZGQXPCLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS.C2H2O4/c1-20-7-6-16-30(17-20)26(32)23-13-11-22(12-14-23)19-33-27-29-24-10-5-15-28-25(24)31(27)18-21-8-3-2-4-9-21;3-1(4)2(5)6/h2-5,8-15,20H,6-7,16-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid?
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid has a molecular weight of 546.65 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-(3-methylpiperidin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 146051882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).