About N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 44573266) has the molecular formula C28H29N5O3S
and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide |
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| PubChem CID | 44573266 |
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| Molecular Formula | C28H29N5O3S |
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| Molecular Weight | 515.64 g/mol |
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| Exact Mass | 515.20 |
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| IUPAC Name | N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide |
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| SMILES | Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(CN(C)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1 |
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| InChI | InChI=1S/C28H29N5O3S/c1-18-29-15-23(36-18)24-12-13-25(37-24)26(34)31-27-30-21-14-19(16-32(4)20-8-6-5-7-9-20)10-11-22(21)33(27)17-28(2,3)35/h5-15,35H,16-17H2,1-4H3,(H,30,31,34) |
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| InChIKey | JZBREUNMARWYLX-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 96.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.64 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 44573266) is N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(CN(C)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1.
What is the InChIKey of N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is JZBREUNMARWYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-18-29-15-23(36-18)24-12-13-25(37-24)26(34)31-27-30-21-14-19(16-32(4)20-8-6-5-7-9-20)10-11-22(21)33(27)17-28(2,3)35/h5-15,35H,16-17H2,1-4H3,(H,30,31,34).
What are the key properties of N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-methylpropyl)-5-[(N-methylanilino)methyl]benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44573266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).