About benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate (PubChem CID 126738046) has the molecular formula C28H23F2N5O3S
and a molecular weight of 547.59 g/mol. Its IUPAC name is benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate |
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| PubChem CID | 126738046 |
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| Molecular Formula | C28H23F2N5O3S |
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| Molecular Weight | 547.59 g/mol |
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| Exact Mass | 547.15 |
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| IUPAC Name | benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate |
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| SMILES | Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)c1 |
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| InChI | InChI=1S/C28H23F2N5O3S/c29-25(30)23-11-12-24(39-23)26(36)34-27-33-21-13-18(15-32-28(37)38-16-17-5-2-1-3-6-17)9-10-22(21)35(27)20-8-4-7-19(31)14-20/h1-14,25H,15-16,31H2,(H,32,37)(H,33,34,36) |
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| InChIKey | QDOHQZDHEJDYOT-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 111.27 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.59 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate (CID 126738046) is benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate is Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)c1.
What is the InChIKey of benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
The InChIKey is QDOHQZDHEJDYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O3S/c29-25(30)23-11-12-24(39-23)26(36)34-27-33-21-13-18(15-32-28(37)38-16-17-5-2-1-3-6-17)9-10-22(21)35(27)20-8-4-7-19(31)14-20/h1-14,25H,15-16,31H2,(H,32,37)(H,33,34,36).
What are the key properties of benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate?
benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate has a molecular weight of 547.59 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126738046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).