About N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide (PubChem CID 134517603) has the molecular formula C24H26N6O4S2
and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide |
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| PubChem CID | 134517603 |
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| Molecular Formula | C24H26N6O4S2 |
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| Molecular Weight | 526.64 g/mol |
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| Exact Mass | 526.15 |
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| IUPAC Name | N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide |
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| SMILES | C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cn(C)cn4)s3)c(C)cc2OC)CC1 |
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| InChI | InChI=1S/C24H26N6O4S2/c1-5-20(31)29-6-8-30(9-7-29)23(33)16-11-19(15(2)10-18(16)34-4)35-21-12-25-24(36-21)27-22(32)17-13-28(3)14-26-17/h5,10-14H,1,6-9H2,2-4H3,(H,25,27,32) |
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| InChIKey | SVGNRMVKDQYWFL-UHFFFAOYSA-N |
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| XLogP | 3.07 |
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| TPSA | 109.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.64 |
| LogP ≤ 5 | 3.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide (CID 134517603) is N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cn(C)cn4)s3)c(C)cc2OC)CC1.
What is the InChIKey of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide?
The InChIKey is SVGNRMVKDQYWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S2/c1-5-20(31)29-6-8-30(9-7-29)23(33)16-11-19(15(2)10-18(16)34-4)35-21-12-25-24(36-21)27-22(32)17-13-28(3)14-26-17/h5,10-14H,1,6-9H2,2-4H3,(H,25,27,32).
What are the key properties of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide?
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 134517603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).