About 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide
5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide (PubChem CID 87565910) has the molecular formula C25H32FN5O3S
and a molecular weight of 501.63 g/mol. Its IUPAC name is 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide.
Molecular Properties
| Compound Name | 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide |
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| PubChem CID | 87565910 |
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| Molecular Formula | C25H32FN5O3S |
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| Molecular Weight | 501.63 g/mol |
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| Exact Mass | 501.22 |
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| IUPAC Name | 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide |
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| SMILES | CONC(=O)CCCCn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S |
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| InChI | InChI=1S/C25H32FN5O3S/c1-34-28-23(32)8-4-5-12-31-19(15-27-29-31)14-18-16-30(13-11-22(18)35)24(25(33)17-9-10-17)20-6-2-3-7-21(20)26/h2-3,6-7,14-15,17,22,24,35H,4-5,8-13,16H2,1H3,(H,28,32)/b18-14- |
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| InChIKey | QKIHVRPLCLDTJJ-JXAWBTAJSA-N |
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| XLogP | 3.37 |
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| TPSA | 89.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.63 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide?
The IUPAC name of 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide (CID 87565910) is 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide.
What is the SMILES notation for 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide?
The canonical SMILES for 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide is CONC(=O)CCCCn1nncc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.
What is the InChIKey of 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide?
The InChIKey is QKIHVRPLCLDTJJ-JXAWBTAJSA-N. The full InChI is InChI=1S/C25H32FN5O3S/c1-34-28-23(32)8-4-5-12-31-19(15-27-29-31)14-18-16-30(13-11-22(18)35)24(25(33)17-9-10-17)20-6-2-3-7-21(20)26/h2-3,6-7,14-15,17,22,24,35H,4-5,8-13,16H2,1H3,(H,28,32)/b18-14-.
What are the key properties of 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide?
5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide has a molecular weight of 501.63 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide is sourced from PubChem (CID 87565910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).