About N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide
N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide (PubChem CID 11542194) has the molecular formula C45H58N4O2S
and a molecular weight of 719.05 g/mol. Its IUPAC name is N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide |
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| PubChem CID | 11542194 |
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| Molecular Formula | C45H58N4O2S |
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| Molecular Weight | 719.05 g/mol |
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| Exact Mass | 718.43 |
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| IUPAC Name | N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide |
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| SMILES | CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2)C2CCN(CCC(C)C)CC2)s1 |
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| InChI | InChI=1S/C45H58N4O2S/c1-4-5-7-12-42-21-22-43(52-42)45(51)49(41-24-27-46(28-25-41)26-23-35(2)3)34-37-13-15-38(16-14-37)39-17-19-40(20-18-39)44(50)48-31-29-47(30-32-48)33-36-10-8-6-9-11-36/h6,8-11,13-22,35,41H,4-5,7,12,23-34H2,1-3H3 |
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| InChIKey | GIIVDPVDNGTJPG-UHFFFAOYSA-N |
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| XLogP | 9.26 |
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| TPSA | 47.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 719.05 |
| LogP ≤ 5 | 9.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide?
The IUPAC name of N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide (CID 11542194) is N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide?
The canonical SMILES for N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2)C2CCN(CCC(C)C)CC2)s1.
What is the InChIKey of N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide?
The InChIKey is GIIVDPVDNGTJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N4O2S/c1-4-5-7-12-42-21-22-43(52-42)45(51)49(41-24-27-46(28-25-41)26-23-35(2)3)34-37-13-15-38(16-14-37)39-17-19-40(20-18-39)44(50)48-31-29-47(30-32-48)33-36-10-8-6-9-11-36/h6,8-11,13-22,35,41H,4-5,7,12,23-34H2,1-3H3.
What are the key properties of N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide?
N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide has a molecular weight of 719.05 g/mol, XLogP of 9.26, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide is sourced from PubChem (CID 11542194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).