About 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide
3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide (PubChem CID 4139676) has the molecular formula C26H29F2N5O3S
and a molecular weight of 529.61 g/mol. Its IUPAC name is 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide |
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| PubChem CID | 4139676 |
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| Molecular Formula | C26H29F2N5O3S |
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| Molecular Weight | 529.61 g/mol |
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| Exact Mass | 529.20 |
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| IUPAC Name | 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide |
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| SMILES | Cc1cccc(C)c1/N=C1\SC(C(=O)Nc2ccc(OC(F)F)cc2)C(N)=C1C(=O)N1CCN(C)CC1 |
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| InChI | InChI=1S/C26H29F2N5O3S/c1-15-5-4-6-16(2)21(15)31-24-19(25(35)33-13-11-32(3)12-14-33)20(29)22(37-24)23(34)30-17-7-9-18(10-8-17)36-26(27)28/h4-10,22,26H,11-14,29H2,1-3H3,(H,30,34)/b31-24- |
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| InChIKey | BTRHEEMOQWCPKI-QLTSDVKISA-N |
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| XLogP | 3.68 |
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| TPSA | 100.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.61 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide (CID 4139676) is 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide is Cc1cccc(C)c1/N=C1\SC(C(=O)Nc2ccc(OC(F)F)cc2)C(N)=C1C(=O)N1CCN(C)CC1.
What is the InChIKey of 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide?
The InChIKey is BTRHEEMOQWCPKI-QLTSDVKISA-N. The full InChI is InChI=1S/C26H29F2N5O3S/c1-15-5-4-6-16(2)21(15)31-24-19(25(35)33-13-11-32(3)12-14-33)20(29)22(37-24)23(34)30-17-7-9-18(10-8-17)36-26(27)28/h4-10,22,26H,11-14,29H2,1-3H3,(H,30,34)/b31-24-.
What are the key properties of 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide?
3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(difluoromethoxy)phenyl]-5-(2,6-dimethylphenyl)imino-4-(4-methylpiperazine-1-carbonyl)-2H-thiophene-2-carboxamide is sourced from PubChem (CID 4139676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).