About 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid
5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid (PubChem CID 87565611) has the molecular formula C23H28FN5O3S
and a molecular weight of 473.57 g/mol. Its IUPAC name is 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid.
Molecular Properties
| Compound Name | 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid |
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| PubChem CID | 87565611 |
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| Molecular Formula | C23H28FN5O3S |
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| Molecular Weight | 473.57 g/mol |
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| Exact Mass | 473.19 |
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| IUPAC Name | 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid |
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| SMILES | O=C(O)CCCCn1nnnc1/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S |
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| InChI | InChI=1S/C23H28FN5O3S/c24-18-6-2-1-5-17(18)22(23(32)15-8-9-15)28-12-10-19(33)16(14-28)13-20-25-26-27-29(20)11-4-3-7-21(30)31/h1-2,5-6,13,15,19,22,33H,3-4,7-12,14H2,(H,30,31)/b16-13- |
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| InChIKey | PYGNXBCICVOEAF-SSZFMOIBSA-N |
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| XLogP | 3.17 |
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| TPSA | 101.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 473.57 |
| LogP ≤ 5 | 3.17 |
| 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': '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]tetrazol-1-yl]pentanoic acid?
The IUPAC name of 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid (CID 87565611) is 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid?
The canonical SMILES for 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid is O=C(O)CCCCn1nnnc1/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]tetrazol-1-yl]pentanoic acid?
The InChIKey is PYGNXBCICVOEAF-SSZFMOIBSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c24-18-6-2-1-5-17(18)22(23(32)15-8-9-15)28-12-10-19(33)16(14-28)13-20-25-26-27-29(20)11-4-3-7-21(30)31/h1-2,5-6,13,15,19,22,33H,3-4,7-12,14H2,(H,30,31)/b16-13-.
What are the key properties of 5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid?
5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid has a molecular weight of 473.57 g/mol, XLogP of 3.17, 10 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]tetrazol-1-yl]pentanoic acid is sourced from PubChem (CID 87565611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).