About N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide (PubChem CID 59715053) has the molecular formula C33H42N4O2S
and a molecular weight of 558.79 g/mol. Its IUPAC name is N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide |
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| PubChem CID | 59715053 |
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| Molecular Formula | C33H42N4O2S |
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| Molecular Weight | 558.79 g/mol |
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| Exact Mass | 558.30 |
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| IUPAC Name | N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide |
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| SMILES | Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=S)NC3CCCCC3)CC2)cc1 |
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| InChI | InChI=1S/C33H42N4O2S/c1-25-15-17-28(18-16-25)37(32(38)31-14-8-24-39-31)29-19-22-36(23-20-29)21-7-10-26-9-5-6-13-30(26)35-33(40)34-27-11-3-2-4-12-27/h5-6,8-9,13-18,24,27,29H,2-4,7,10-12,19-23H2,1H3,(H2,34,35,40) |
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| InChIKey | CDGSAFQHPOCKDA-UHFFFAOYSA-N |
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| XLogP | 6.95 |
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| TPSA | 60.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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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 | 558.79 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 2 |
| 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 N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The IUPAC name of N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide (CID 59715053) is N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide is Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCCc3ccccc3NC(=S)NC3CCCCC3)CC2)cc1.
What is the InChIKey of N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The InChIKey is CDGSAFQHPOCKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O2S/c1-25-15-17-28(18-16-25)37(32(38)31-14-8-24-39-31)29-19-22-36(23-20-29)21-7-10-26-9-5-6-13-30(26)35-33(40)34-27-11-3-2-4-12-27/h5-6,8-9,13-18,24,27,29H,2-4,7,10-12,19-23H2,1H3,(H2,34,35,40).
What are the key properties of N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide has a molecular weight of 558.79 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-(cyclohexylcarbamothioylamino)phenyl]propyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 59715053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).