5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid

C23H28FN5O3S — CID 11155714

About 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid

5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid (PubChem CID 11155714) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid
• PubChem CID: 11155714
• Molecular Formula: C23H28FN5O3S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.19
• IUPAC Name: 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid
• SMILES: O=C(O)CCCCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1
• 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)13-20-25-27-29(26-20)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+
• InChIKey: ZUWIKTWBJYVIFD-DTQAZKPQSA-N
• XLogP: 3.17
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid?

The IUPAC name of 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid (CID 11155714) is 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid.

What is the SMILES notation for 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid?

The canonical SMILES for 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid is O=C(O)CCCCn1nnc(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)n1.

What is the InChIKey of 5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid?

The InChIKey is ZUWIKTWBJYVIFD-DTQAZKPQSA-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)13-20-25-27-29(26-20)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-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid?

5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-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-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid is sourced from PubChem (CID 11155714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).