About bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate
bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate (PubChem CID 70510425) has the molecular formula C38H48N4O10S2
and a molecular weight of 784.95 g/mol. Its IUPAC name is bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate.
Molecular Properties
| Compound Name | bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate |
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| PubChem CID | 70510425 |
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| Molecular Formula | C38H48N4O10S2 |
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| Molecular Weight | 784.95 g/mol |
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| Exact Mass | 784.28 |
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| IUPAC Name | bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate |
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| SMILES | CC(C)NCC(COc1ccc(OCCOc2nccs2)cc1)OC(=O)/C=C\C(=O)OC(CNC(C)C)COc1ccc(OCCOc2nccs2)cc1 |
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| InChI | InChI=1S/C38H48N4O10S2/c1-27(2)41-23-33(25-49-31-9-5-29(6-10-31)45-17-19-47-37-39-15-21-53-37)51-35(43)13-14-36(44)52-34(24-42-28(3)4)26-50-32-11-7-30(8-12-32)46-18-20-48-38-40-16-22-54-38/h5-16,21-22,27-28,33-34,41-42H,17-20,23-26H2,1-4H3/b14-13- |
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| InChIKey | VXDSETBDUPZANK-YPKPFQOOSA-N |
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| XLogP | 5.35 |
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| TPSA | 157.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 784.95 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate (CID 70510425) is bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate is CC(C)NCC(COc1ccc(OCCOc2nccs2)cc1)OC(=O)/C=C\C(=O)OC(CNC(C)C)COc1ccc(OCCOc2nccs2)cc1.
What is the InChIKey of bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate?
The InChIKey is VXDSETBDUPZANK-YPKPFQOOSA-N. The full InChI is InChI=1S/C38H48N4O10S2/c1-27(2)41-23-33(25-49-31-9-5-29(6-10-31)45-17-19-47-37-39-15-21-53-37)51-35(43)13-14-36(44)52-34(24-42-28(3)4)26-50-32-11-7-30(8-12-32)46-18-20-48-38-40-16-22-54-38/h5-16,21-22,27-28,33-34,41-42H,17-20,23-26H2,1-4H3/b14-13-.
What are the key properties of bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate?
bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate has a molecular weight of 784.95 g/mol, XLogP of 5.35, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(propan-2-ylamino)-3-[4-[2-(1,3-thiazol-2-yloxy)ethoxy]phenoxy]propan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 70510425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).