About [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 46083671) has the molecular formula C31H31ClN2O3S
and a molecular weight of 547.12 g/mol. Its IUPAC name is [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
Molecular Properties
| Compound Name | [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone |
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| PubChem CID | 46083671 |
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| Molecular Formula | C31H31ClN2O3S |
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| Molecular Weight | 547.12 g/mol |
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| Exact Mass | 546.17 |
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| IUPAC Name | [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone |
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| SMILES | CC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1 |
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| InChI | InChI=1S/C31H31ClN2O3S/c1-19(2)26-5-3-4-6-28(26)36-25-16-23-12-13-24(17-25)34(23)30(35)21-9-7-20(8-10-21)18-38-31-33-27-15-22(32)11-14-29(27)37-31/h3-11,14-15,19,23-25H,12-13,16-18H2,1-2H3 |
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| InChIKey | IRFSHKHBDPPRMH-UHFFFAOYSA-N |
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| XLogP | 8.11 |
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| TPSA | 55.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.12 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 46083671) is [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC(C)c1ccccc1OC1CC2CCC(C1)N2C(=O)c1ccc(CSc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is IRFSHKHBDPPRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O3S/c1-19(2)26-5-3-4-6-28(26)36-25-16-23-12-13-24(17-25)34(23)30(35)21-9-7-20(8-10-21)18-38-31-33-27-15-22(32)11-14-29(27)37-31/h3-11,14-15,19,23-25H,12-13,16-18H2,1-2H3.
What are the key properties of [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 547.12 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 46083671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).