About N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 11685968) has the molecular formula C39H53N3O2S
and a molecular weight of 627.94 g/mol. Its IUPAC name is N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide |
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| PubChem CID | 11685968 |
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| Molecular Formula | C39H53N3O2S |
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| Molecular Weight | 627.94 g/mol |
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| Exact Mass | 627.39 |
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| IUPAC Name | N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide |
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| SMILES | CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CCN(CCC(C)C)CC2)s1 |
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| InChI | InChI=1S/C39H53N3O2S/c1-4-5-7-10-36-19-20-37(45-36)39(44)42(35-22-27-40(28-23-35)26-21-30(2)3)29-31-11-13-32(14-12-31)33-15-17-34(18-16-33)38(43)41-24-8-6-9-25-41/h11-20,30,35H,4-10,21-29H2,1-3H3 |
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| InChIKey | BTALPAQQJPYBNB-UHFFFAOYSA-N |
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| XLogP | 8.93 |
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| TPSA | 43.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.94 |
| LogP ≤ 5 | 8.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide (CID 11685968) is N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CCN(CCC(C)C)CC2)s1.
What is the InChIKey of N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is BTALPAQQJPYBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O2S/c1-4-5-7-10-36-19-20-37(45-36)39(44)42(35-22-27-40(28-23-35)26-21-30(2)3)29-31-11-13-32(14-12-31)33-15-17-34(18-16-33)38(43)41-24-8-6-9-25-41/h11-20,30,35H,4-10,21-29H2,1-3H3.
What are the key properties of N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide?
N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 627.94 g/mol, XLogP of 8.93, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 11685968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).