About N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide
N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide (PubChem CID 10211244) has the molecular formula C34H29ClN6O2S
and a molecular weight of 621.17 g/mol. Its IUPAC name is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide.
Molecular Properties
| Compound Name | N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide |
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| PubChem CID | 10211244 |
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| Molecular Formula | C34H29ClN6O2S |
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| Molecular Weight | 621.17 g/mol |
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| Exact Mass | 620.18 |
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| IUPAC Name | N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide |
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| SMILES | N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1 |
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| InChI | InChI=1S/C34H29ClN6O2S/c35-32-15-14-31(44-32)34(43)39-18-16-38(17-19-39)28-10-12-29(13-11-28)41(33(42)27-4-2-1-3-5-27)23-30-21-37-24-40(30)22-26-8-6-25(20-36)7-9-26/h1-15,21,24H,16-19,22-23H2 |
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| InChIKey | UFQVUSBBKQNAAX-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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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 | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 621.17 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide?
The IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide (CID 10211244) is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccccc2)c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide?
The InChIKey is UFQVUSBBKQNAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN6O2S/c35-32-15-14-31(44-32)34(43)39-18-16-38(17-19-39)28-10-12-29(13-11-28)41(33(42)27-4-2-1-3-5-27)23-30-21-37-24-40(30)22-26-8-6-25(20-36)7-9-26/h1-15,21,24H,16-19,22-23H2.
What are the key properties of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide?
N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide has a molecular weight of 621.17 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]benzamide is sourced from PubChem (CID 10211244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).