About bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate
bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate (PubChem CID 131716476) has the molecular formula C46H64N10O7S2
and a molecular weight of 933.21 g/mol. Its IUPAC name is bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate.
Molecular Properties
| Compound Name | bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate |
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| PubChem CID | 131716476 |
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| Molecular Formula | C46H64N10O7S2 |
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| Molecular Weight | 933.21 g/mol |
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| Exact Mass | 932.44 |
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| IUPAC Name | bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate |
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| SMILES | CCOCCn1c(NC2CCN(CCS(=O)(=O)c3ccccc3)CC2)nc2cccnc21.CCOCCn1c(NC2CCN(CCS(=O)(=O)c3ccccc3)CC2)nc2cccnc21.O |
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| InChI | InChI=1S/2C23H31N5O3S.H2O/c2*1-2-31-17-15-28-22-21(9-6-12-24-22)26-23(28)25-19-10-13-27(14-11-19)16-18-32(29,30)20-7-4-3-5-8-20;/h2*3-9,12,19H,2,10-11,13-18H2,1H3,(H,25,26);1H2 |
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| InChIKey | MAYAPDWESLIIQH-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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| TPSA | 210.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 933.21 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate?
The IUPAC name of bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate (CID 131716476) is bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate.
What is the SMILES notation for bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate?
The canonical SMILES for bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate is CCOCCn1c(NC2CCN(CCS(=O)(=O)c3ccccc3)CC2)nc2cccnc21.CCOCCn1c(NC2CCN(CCS(=O)(=O)c3ccccc3)CC2)nc2cccnc21.O.
What is the InChIKey of bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate?
The InChIKey is MAYAPDWESLIIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H31N5O3S.H2O/c2*1-2-31-17-15-28-22-21(9-6-12-24-22)26-23(28)25-19-10-13-27(14-11-19)16-18-32(29,30)20-7-4-3-5-8-20;/h2*3-9,12,19H,2,10-11,13-18H2,1H3,(H,25,26);1H2.
What are the key properties of bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate?
bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate has a molecular weight of 933.21 g/mol, XLogP of 4.81, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-amine);hydrate is sourced from PubChem (CID 131716476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).