About N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide (PubChem CID 91381815) has the molecular formula C31H32N6O2S
and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide.
Molecular Properties
| Compound Name | N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide |
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| PubChem CID | 91381815 |
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| Molecular Formula | C31H32N6O2S |
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| Molecular Weight | 552.70 g/mol |
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| Exact Mass | 552.23 |
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| IUPAC Name | N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide |
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| SMILES | CN1CCN(C(=O)c2cc3cc(N(Cc4cncn4Cc4ccc(C#N)cc4)C(=O)C4CCC4)ccc3s2)CC1 |
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| InChI | InChI=1S/C31H32N6O2S/c1-34-11-13-35(14-12-34)31(39)29-16-25-15-26(9-10-28(25)40-29)37(30(38)24-3-2-4-24)20-27-18-33-21-36(27)19-23-7-5-22(17-32)6-8-23/h5-10,15-16,18,21,24H,2-4,11-14,19-20H2,1H3 |
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| InChIKey | ZQLFIEOKDFKTPK-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 85.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.70 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide?
The IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide (CID 91381815) is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide is CN1CCN(C(=O)c2cc3cc(N(Cc4cncn4Cc4ccc(C#N)cc4)C(=O)C4CCC4)ccc3s2)CC1.
What is the InChIKey of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide?
The InChIKey is ZQLFIEOKDFKTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S/c1-34-11-13-35(14-12-34)31(39)29-16-25-15-26(9-10-28(25)40-29)37(30(38)24-3-2-4-24)20-27-18-33-21-36(27)19-23-7-5-22(17-32)6-8-23/h5-10,15-16,18,21,24H,2-4,11-14,19-20H2,1H3.
What are the key properties of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide?
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide has a molecular weight of 552.70 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]cyclobutanecarboxamide is sourced from PubChem (CID 91381815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).