N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide

C28H33FN8O3S — CID 135245978

About N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide

N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide (PubChem CID 135245978) has the molecular formula C28H33FN8O3S and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide
• PubChem CID: 135245978
• Molecular Formula: C28H33FN8O3S
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.24
• IUPAC Name: N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide
• SMILES: C/C(=C\C=C(/C)c1noc(C2=C(c3ccncc3)N(c3ccccc3F)NN2)n1)CN1CCC(NS(C)(=O)=O)CC1
• InChI: InChI=1S/C28H33FN8O3S/c1-19(18-36-16-12-22(13-17-36)34-41(3,38)39)8-9-20(2)27-31-28(40-33-27)25-26(21-10-14-30-15-11-21)37(35-32-25)24-7-5-4-6-23(24)29/h4-11,14-15,22,32,34-35H,12-13,16-18H2,1-3H3/b19-8+,20-9+
• InChIKey: MUDGLWSMZUJALI-PQEHHWQQSA-N
• XLogP: 3.32
• TPSA: 128.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide?

The IUPAC name of N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide (CID 135245978) is N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide?

The canonical SMILES for N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide is C/C(=C\C=C(/C)c1noc(C2=C(c3ccncc3)N(c3ccccc3F)NN2)n1)CN1CCC(NS(C)(=O)=O)CC1.

What is the InChIKey of N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide?

The InChIKey is MUDGLWSMZUJALI-PQEHHWQQSA-N. The full InChI is InChI=1S/C28H33FN8O3S/c1-19(18-36-16-12-22(13-17-36)34-41(3,38)39)8-9-20(2)27-31-28(40-33-27)25-26(21-10-14-30-15-11-21)37(35-32-25)24-7-5-4-6-23(24)29/h4-11,14-15,22,32,34-35H,12-13,16-18H2,1-3H3/b19-8+,20-9+.

What are the key properties of N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide?

N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 580.69 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 135245978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).