ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate

C26H33FN4O3S — CID 74020474

About ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate

ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate (PubChem CID 74020474) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate
• PubChem CID: 74020474
• Molecular Formula: C26H33FN4O3S
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.23
• IUPAC Name: ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate
• SMILES: CCOC(=O)CCCCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)nn1
• InChI: InChI=1S/C26H33FN4O3S/c1-2-34-24(32)9-5-6-13-31-17-20(28-29-31)15-19-16-30(14-12-23(19)35)25(26(33)18-10-11-18)21-7-3-4-8-22(21)27/h3-4,7-8,15,17-18,23,25,35H,2,5-6,9-14,16H2,1H3
• InChIKey: XNGYIWXGPZOZJG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 77.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
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 ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate?

The IUPAC name of ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate (CID 74020474) is ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate.

What is the SMILES notation for ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate?

The canonical SMILES for ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate is CCOC(=O)CCCCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)nn1.

What is the InChIKey of ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate?

The InChIKey is XNGYIWXGPZOZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-2-34-24(32)9-5-6-13-31-17-20(28-29-31)15-19-16-30(14-12-23(19)35)25(26(33)18-10-11-18)21-7-3-4-8-22(21)27/h3-4,7-8,15,17-18,23,25,35H,2,5-6,9-14,16H2,1H3.

What are the key properties of ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate?

ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate has a molecular weight of 500.64 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate is sourced from PubChem (CID 74020474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).