1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one

C50H54BrF2N3O8S2 — CID 158024821

About 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one

1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (PubChem CID 158024821) has the molecular formula C50H54BrF2N3O8S2 and a molecular weight of 1007.03 g/mol. Its IUPAC name is 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.

Molecular Properties

• Compound Name: 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
• PubChem CID: 158024821
• Molecular Formula: C50H54BrF2N3O8S2
• Molecular Weight: 1007.03 g/mol
• Exact Mass: 1005.25
• IUPAC Name: 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
• SMILES: Cc1oc(-c2ccc(CBr)cc2)nc1CS(=O)(=O)CC(=O)CCCc1ccc(F)cc1.Cc1oc(-c2ccc(CN3CCCC3)cc2)nc1CS(=O)(=O)CC(=O)CCCc1ccc(F)cc1
• InChI: InChI=1S/C27H31FN2O4S.C23H23BrFNO4S/c1-20-26(19-35(32,33)18-25(31)6-4-5-21-9-13-24(28)14-10-21)29-27(34-20)23-11-7-22(8-12-23)17-30-15-2-3-16-30;1-16-22(26-23(30-16)19-9-5-18(13-24)6-10-19)15-31(28,29)14-21(27)4-2-3-17-7-11-20(25)12-8-17/h7-14H,2-6,15-19H2,1H3;5-12H,2-4,13-15H2,1H3
• InChIKey: FGMAEPYDBWYQPY-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 157.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.03
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?

The IUPAC name of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (CID 158024821) is 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.

What is the SMILES notation for 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?

The canonical SMILES for 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is Cc1oc(-c2ccc(CBr)cc2)nc1CS(=O)(=O)CC(=O)CCCc1ccc(F)cc1.Cc1oc(-c2ccc(CN3CCCC3)cc2)nc1CS(=O)(=O)CC(=O)CCCc1ccc(F)cc1.

What is the InChIKey of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?

The InChIKey is FGMAEPYDBWYQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4S.C23H23BrFNO4S/c1-20-26(19-35(32,33)18-25(31)6-4-5-21-9-13-24(28)14-10-21)29-27(34-20)23-11-7-22(8-12-23)17-30-15-2-3-16-30;1-16-22(26-23(30-16)19-9-5-18(13-24)6-10-19)15-31(28,29)14-21(27)4-2-3-17-7-11-20(25)12-8-17/h7-14H,2-6,15-19H2,1H3;5-12H,2-4,13-15H2,1H3.

What are the key properties of 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?

1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one has a molecular weight of 1007.03 g/mol, XLogP of 10.08, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is sourced from PubChem (CID 158024821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).