About 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea
1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea (PubChem CID 143045816) has the molecular formula C34H48N4O2S
and a molecular weight of 576.85 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea.
Molecular Properties
| Compound Name | 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea |
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| PubChem CID | 143045816 |
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| Molecular Formula | C34H48N4O2S |
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| Molecular Weight | 576.85 g/mol |
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| Exact Mass | 576.35 |
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| IUPAC Name | 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea |
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| SMILES | CC(C)(C)c1ccc(S(C)(C)C)c(NC(=O)Nc2ccc(N3CCC(CN4CCOCC4)CC3)c3ccccc23)c1 |
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| InChI | InChI=1S/C34H48N4O2S/c1-34(2,3)26-11-14-32(41(4,5)6)30(23-26)36-33(39)35-29-12-13-31(28-10-8-7-9-27(28)29)38-17-15-25(16-18-38)24-37-19-21-40-22-20-37/h7-14,23,25H,15-22,24H2,1-6H3,(H2,35,36,39) |
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| InChIKey | DQGQUPVLBJBHOW-UHFFFAOYSA-N |
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| XLogP | 7.38 |
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| TPSA | 56.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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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 | 576.85 |
| LogP ≤ 5 | 7.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea (CID 143045816) is 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea is CC(C)(C)c1ccc(S(C)(C)C)c(NC(=O)Nc2ccc(N3CCC(CN4CCOCC4)CC3)c3ccccc23)c1.
What is the InChIKey of 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?
The InChIKey is DQGQUPVLBJBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O2S/c1-34(2,3)26-11-14-32(41(4,5)6)30(23-26)36-33(39)35-29-12-13-31(28-10-8-7-9-27(28)29)38-17-15-25(16-18-38)24-37-19-21-40-22-20-37/h7-14,23,25H,15-22,24H2,1-6H3,(H2,35,36,39).
What are the key properties of 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea?
1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea has a molecular weight of 576.85 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(trimethyl-λ4-sulfanyl)phenyl]-3-[4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 143045816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).