1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide

C23H29FN6O5S — CID 59048406

About 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide

1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide (PubChem CID 59048406) has the molecular formula C23H29FN6O5S and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide
• PubChem CID: 59048406
• Molecular Formula: C23H29FN6O5S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide
• SMILES: CC1=NCC(Cc2noc(CN3CCCC[C@H](NS(=O)(=O)Cc4cccc(F)c4)C3=O)n2)CN1C=O
• InChI: InChI=1S/C23H29FN6O5S/c1-16-25-11-18(12-30(16)15-31)10-21-26-22(35-27-21)13-29-8-3-2-7-20(23(29)32)28-36(33,34)14-17-5-4-6-19(24)9-17/h4-6,9,15,18,20,28H,2-3,7-8,10-14H2,1H3/t18?,20-/m0/s1
• InChIKey: DHSOKHDYDMUTDT-IJHRGXPZSA-N
• XLogP: 1.26
• TPSA: 138.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide?

The IUPAC name of 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide (CID 59048406) is 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide.

What is the SMILES notation for 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide?

The canonical SMILES for 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide is CC1=NCC(Cc2noc(CN3CCCC[C@H](NS(=O)(=O)Cc4cccc(F)c4)C3=O)n2)CN1C=O.

What is the InChIKey of 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide?

The InChIKey is DHSOKHDYDMUTDT-IJHRGXPZSA-N. The full InChI is InChI=1S/C23H29FN6O5S/c1-16-25-11-18(12-30(16)15-31)10-21-26-22(35-27-21)13-29-8-3-2-7-20(23(29)32)28-36(33,34)14-17-5-4-6-19(24)9-17/h4-6,9,15,18,20,28H,2-3,7-8,10-14H2,1H3/t18?,20-/m0/s1.

What are the key properties of 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide?

1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide has a molecular weight of 520.59 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-N-[(3S)-1-[[3-[(1-formyl-2-methyl-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-oxoazepan-3-yl]methanesulfonamide is sourced from PubChem (CID 59048406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).