About tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate
tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 59821051) has the molecular formula C31H34ClN3O5S
and a molecular weight of 596.15 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate |
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| PubChem CID | 59821051 |
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| Molecular Formula | C31H34ClN3O5S |
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| Molecular Weight | 596.15 g/mol |
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| Exact Mass | 595.19 |
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| IUPAC Name | tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate |
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| SMILES | COC(=O)c1sc(-n2cnc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)cc1O[C@H](C)c1ccccc1Cl |
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| InChI | InChI=1S/C31H34ClN3O5S/c1-19(22-8-6-7-9-23(22)32)39-26-17-27(41-28(26)29(36)38-5)35-18-33-24-11-10-21(16-25(24)35)20-12-14-34(15-13-20)30(37)40-31(2,3)4/h6-11,16-20H,12-15H2,1-5H3/t19-/m1/s1 |
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| InChIKey | IVBWGROYADGLQG-LJQANCHMSA-N |
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| XLogP | 7.78 |
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| TPSA | 82.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.15 |
| LogP ≤ 5 | 7.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate (CID 59821051) is tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate is COC(=O)c1sc(-n2cnc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)cc1O[C@H](C)c1ccccc1Cl.
What is the InChIKey of tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is IVBWGROYADGLQG-LJQANCHMSA-N. The full InChI is InChI=1S/C31H34ClN3O5S/c1-19(22-8-6-7-9-23(22)32)39-26-17-27(41-28(26)29(36)38-5)35-18-33-24-11-10-21(16-25(24)35)20-12-14-34(15-13-20)30(37)40-31(2,3)4/h6-11,16-20H,12-15H2,1-5H3/t19-/m1/s1.
What are the key properties of tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 596.15 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59821051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).