About 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid
2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid (PubChem CID 11154679) has the molecular formula C20H22FN5O3S
and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid |
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| PubChem CID | 11154679 |
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| Molecular Formula | C20H22FN5O3S |
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| Molecular Weight | 431.49 g/mol |
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| Exact Mass | 431.14 |
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| IUPAC Name | 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid |
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| SMILES | O=C(O)Cn1nnnc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S |
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| InChI | InChI=1S/C20H22FN5O3S/c21-15-4-2-1-3-14(15)19(20(29)12-5-6-12)25-8-7-16(30)13(10-25)9-17-22-23-24-26(17)11-18(27)28/h1-4,9,12,16,19,30H,5-8,10-11H2,(H,27,28)/b13-9+ |
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| InChIKey | HUSZQOBXNLUTBH-UKTHLTGXSA-N |
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| XLogP | 2.00 |
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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 | 7 |
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| Heavy Atoms | 30 |
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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 | 431.49 |
| LogP ≤ 5 | 2.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid (CID 11154679) is 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.
What is the InChIKey of 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid?
The InChIKey is HUSZQOBXNLUTBH-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c21-15-4-2-1-3-14(15)19(20(29)12-5-6-12)25-8-7-16(30)13(10-25)9-17-22-23-24-26(17)11-18(27)28/h1-4,9,12,16,19,30H,5-8,10-11H2,(H,27,28)/b13-9+.
What are the key properties of 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid?
2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 11154679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).