About N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (PubChem CID 71455397) has the molecular formula C28H26ClN5O3S
and a molecular weight of 548.07 g/mol. Its IUPAC name is N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide |
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| PubChem CID | 71455397 |
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| Molecular Formula | C28H26ClN5O3S |
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| Molecular Weight | 548.07 g/mol |
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| Exact Mass | 547.14 |
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| IUPAC Name | N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide |
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| SMILES | COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(C)c(NC(=O)c3ccccc3)c(Cl)c2)cc1 |
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| InChI | InChI=1S/C28H26ClN5O3S/c1-16-13-18(14-22(29)24(16)32-26(35)20-7-5-4-6-8-20)15-31-28(30)33-27(36)23-17(2)38-34-25(23)19-9-11-21(37-3)12-10-19/h4-14H,15H2,1-3H3,(H,32,35)(H3,30,31,33,36) |
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| InChIKey | DJNMPKFSHFXPHO-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 118.70 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.07 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide (CID 71455397) is N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is COc1ccc(-c2nsc(C)c2C(=O)N/C(N)=N/Cc2cc(C)c(NC(=O)c3ccccc3)c(Cl)c2)cc1.
What is the InChIKey of N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
The InChIKey is DJNMPKFSHFXPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3S/c1-16-13-18(14-22(29)24(16)32-26(35)20-7-5-4-6-8-20)15-31-28(30)33-27(36)23-17(2)38-34-25(23)19-9-11-21(37-3)12-10-19/h4-14H,15H2,1-3H3,(H,32,35)(H3,30,31,33,36).
What are the key properties of N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide?
N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 548.07 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(4-benzamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71455397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).