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

C25H32FN5O3S — CID 74020419

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

5-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide (PubChem CID 74020419) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is 5-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide.

Molecular Properties

• Compound Name: 5-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide
• PubChem CID: 74020419
• Molecular Formula: C25H32FN5O3S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.22
• IUPAC Name: 5-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide
• SMILES: CONC(=O)CCCCn1nncc1C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
• 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)
• InChIKey: QKIHVRPLCLDTJJ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 89.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide?

The IUPAC name of 5-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide (CID 74020419) is 5-[5-[[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-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide?

The canonical SMILES for 5-[5-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide is CONC(=O)CCCCn1nncc1C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.

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

The InChIKey is QKIHVRPLCLDTJJ-UHFFFAOYSA-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).

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

5-[5-[[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-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]-N-methoxypentanamide is sourced from PubChem (CID 74020419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).