About 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea
1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea (PubChem CID 57328205) has the molecular formula C30H27F2N5O2S
and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea.
Molecular Properties
| Compound Name | 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea |
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| PubChem CID | 57328205 |
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| Molecular Formula | C30H27F2N5O2S |
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| Molecular Weight | 559.64 g/mol |
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| Exact Mass | 559.19 |
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| IUPAC Name | 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea |
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| SMILES | O=C([C@H](Cc1c[nH]c2ccccc12)NC(=S)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1 |
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| InChI | InChI=1S/C30H27F2N5O2S/c31-20-9-10-22-27(16-20)39-36-28(22)18-11-13-37(14-12-18)29(38)26(15-19-17-33-24-7-3-1-5-21(19)24)35-30(40)34-25-8-4-2-6-23(25)32/h1-10,16-18,26,33H,11-15H2,(H2,34,35,40)/t26-/m0/s1 |
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| InChIKey | VWCYVWJCKNYKAE-SANMLTNESA-N |
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| XLogP | 5.89 |
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| TPSA | 86.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.64 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea (CID 57328205) is 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea is O=C([C@H](Cc1c[nH]c2ccccc12)NC(=S)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea?
The InChIKey is VWCYVWJCKNYKAE-SANMLTNESA-N. The full InChI is InChI=1S/C30H27F2N5O2S/c31-20-9-10-22-27(16-20)39-36-28(22)18-11-13-37(14-12-18)29(38)26(15-19-17-33-24-7-3-1-5-21(19)24)35-30(40)34-25-8-4-2-6-23(25)32/h1-10,16-18,26,33H,11-15H2,(H2,34,35,40)/t26-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea?
1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea has a molecular weight of 559.64 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 57328205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).