About tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 138734969) has the molecular formula C29H33BrCl2N4O4S
and a molecular weight of 684.48 g/mol. Its IUPAC name is tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate |
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| PubChem CID | 138734969 |
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| Molecular Formula | C29H33BrCl2N4O4S |
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| Molecular Weight | 684.48 g/mol |
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| Exact Mass | 682.08 |
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| IUPAC Name | tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate |
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| SMILES | COc1ccc(COc2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)c(Br)nc2Sc2cccc(Cl)c2Cl)cc1 |
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| InChI | InChI=1S/C29H33BrCl2N4O4S/c1-28(2,3)40-27(37)35-29(4)13-15-36(16-14-29)24-23(30)33-26(41-21-8-6-7-20(31)22(21)32)25(34-24)39-17-18-9-11-19(38-5)12-10-18/h6-12H,13-17H2,1-5H3,(H,35,37) |
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| InChIKey | VMFRKMWTKUAUBV-UHFFFAOYSA-N |
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| XLogP | 8.17 |
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| TPSA | 85.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 684.48 |
| LogP ≤ 5 | 8.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 138734969) is tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(COc2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)c(Br)nc2Sc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is VMFRKMWTKUAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrCl2N4O4S/c1-28(2,3)40-27(37)35-29(4)13-15-36(16-14-29)24-23(30)33-26(41-21-8-6-7-20(31)22(21)32)25(34-24)39-17-18-9-11-19(38-5)12-10-18/h6-12H,13-17H2,1-5H3,(H,35,37).
What are the key properties of tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 684.48 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-bromo-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 138734969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).