About methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate
methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate (PubChem CID 23157350) has the molecular formula C34H34N4O2S
and a molecular weight of 562.74 g/mol. Its IUPAC name is methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate.
Molecular Properties
| Compound Name | methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate |
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| PubChem CID | 23157350 |
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| Molecular Formula | C34H34N4O2S |
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| Molecular Weight | 562.74 g/mol |
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| Exact Mass | 562.24 |
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| IUPAC Name | methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate |
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| SMILES | COC(=O)CCc1ccc(NCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccc4)cs3)cc2)nc1 |
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| InChI | InChI=1S/C34H34N4O2S/c1-40-33(39)19-17-28-16-18-32(36-23-28)35-22-27-12-14-29(15-13-27)24-38(21-20-26-8-4-2-5-9-26)34-37-31(25-41-34)30-10-6-3-7-11-30/h2-16,18,23,25H,17,19-22,24H2,1H3,(H,35,36) |
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| InChIKey | CISMDDDJQOPUFM-UHFFFAOYSA-N |
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| XLogP | 7.17 |
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| TPSA | 67.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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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 | 562.74 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate (CID 23157350) is methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate is COC(=O)CCc1ccc(NCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccc4)cs3)cc2)nc1.
What is the InChIKey of methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate?
The InChIKey is CISMDDDJQOPUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2S/c1-40-33(39)19-17-28-16-18-32(36-23-28)35-22-27-12-14-29(15-13-27)24-38(21-20-26-8-4-2-5-9-26)34-37-31(25-41-34)30-10-6-3-7-11-30/h2-16,18,23,25H,17,19-22,24H2,1H3,(H,35,36).
What are the key properties of methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate?
methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate has a molecular weight of 562.74 g/mol, XLogP of 7.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]-3-pyridinyl]propanoate is sourced from PubChem (CID 23157350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).