About 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide
2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide (PubChem CID 171586295) has the molecular formula C29H33N5O2S
and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide.
Molecular Properties
| Compound Name | 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide |
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| PubChem CID | 171586295 |
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| Molecular Formula | C29H33N5O2S |
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| Molecular Weight | 515.68 g/mol |
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| Exact Mass | 515.24 |
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| IUPAC Name | 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide |
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| SMILES | Cc1cn(Cc2ccc(-c3cccc([C@@H](C)NC(=O)c4cc(OC5CCNCC5)ccc4C)c3)s2)nn1 |
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| InChI | InChI=1S/C29H33N5O2S/c1-19-7-8-25(36-24-11-13-30-14-12-24)16-27(19)29(35)31-21(3)22-5-4-6-23(15-22)28-10-9-26(37-28)18-34-17-20(2)32-33-34/h4-10,15-17,21,24,30H,11-14,18H2,1-3H3,(H,31,35)/t21-/m1/s1 |
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| InChIKey | YFEFLPWKIQWLAM-OAQYLSRUSA-N |
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| XLogP | 5.29 |
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| TPSA | 81.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 515.68 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?
The IUPAC name of 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide (CID 171586295) is 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide is Cc1cn(Cc2ccc(-c3cccc([C@@H](C)NC(=O)c4cc(OC5CCNCC5)ccc4C)c3)s2)nn1.
What is the InChIKey of 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?
The InChIKey is YFEFLPWKIQWLAM-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-19-7-8-25(36-24-11-13-30-14-12-24)16-27(19)29(35)31-21(3)22-5-4-6-23(15-22)28-10-9-26(37-28)18-34-17-20(2)32-33-34/h4-10,15-17,21,24,30H,11-14,18H2,1-3H3,(H,31,35)/t21-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?
2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide has a molecular weight of 515.68 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide is sourced from PubChem (CID 171586295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).