About 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea
1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 20815219) has the molecular formula C29H37FN6O2S
and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea.
Molecular Properties
| Compound Name | 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea |
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| PubChem CID | 20815219 |
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| Molecular Formula | C29H37FN6O2S |
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| Molecular Weight | 552.72 g/mol |
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| Exact Mass | 552.27 |
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| IUPAC Name | 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea |
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| SMILES | O=C(NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1)NCCN1CCCC1 |
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| InChI | InChI=1S/C29H37FN6O2S/c30-24-6-8-25(9-7-24)33-29-36(16-3-12-31-28(37)32-13-17-34-14-1-2-15-34)27(22-39-29)23-4-10-26(11-5-23)35-18-20-38-21-19-35/h4-11,22H,1-3,12-21H2,(H2,31,32,37)/b33-29- |
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| InChIKey | TVOZWTDAQJJWCT-IYOYZZHUSA-N |
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| XLogP | 4.21 |
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| TPSA | 74.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.72 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 20815219) is 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea is O=C(NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1)NCCN1CCCC1.
What is the InChIKey of 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is TVOZWTDAQJJWCT-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H37FN6O2S/c30-24-6-8-25(9-7-24)33-29-36(16-3-12-31-28(37)32-13-17-34-14-1-2-15-34)27(22-39-29)23-4-10-26(11-5-23)35-18-20-38-21-19-35/h4-11,22H,1-3,12-21H2,(H2,31,32,37)/b33-29-.
What are the key properties of 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea?
1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 552.72 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 20815219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).