About N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide (PubChem CID 174165827) has the molecular formula C28H31FN4OS
and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide.
Molecular Properties
| Compound Name | N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide |
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| PubChem CID | 174165827 |
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| Molecular Formula | C28H31FN4OS |
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| Molecular Weight | 490.65 g/mol |
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| Exact Mass | 490.22 |
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| IUPAC Name | N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide |
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| SMILES | C=Cc1cc(-c2sc(CC(N)CCCNC=O)cc2-c2ccc(C#N)c(F)c2)ccc1CN(C)C |
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| InChI | InChI=1S/C28H31FN4OS/c1-4-19-12-21(8-10-23(19)17-33(2)3)28-26(20-7-9-22(16-30)27(29)13-20)15-25(35-28)14-24(31)6-5-11-32-18-34/h4,7-10,12-13,15,18,24H,1,5-6,11,14,17,31H2,2-3H3,(H,32,34) |
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| InChIKey | HHOWXIKXLYTVDM-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 82.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.65 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide?
The IUPAC name of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide (CID 174165827) is N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide.
What is the SMILES notation for N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide?
The canonical SMILES for N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide is C=Cc1cc(-c2sc(CC(N)CCCNC=O)cc2-c2ccc(C#N)c(F)c2)ccc1CN(C)C.
What is the InChIKey of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide?
The InChIKey is HHOWXIKXLYTVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4OS/c1-4-19-12-21(8-10-23(19)17-33(2)3)28-26(20-7-9-22(16-30)27(29)13-20)15-25(35-28)14-24(31)6-5-11-32-18-34/h4,7-10,12-13,15,18,24H,1,5-6,11,14,17,31H2,2-3H3,(H,32,34).
What are the key properties of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide?
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide has a molecular weight of 490.65 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide is sourced from PubChem (CID 174165827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).