1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one

C28H33F2N3O2S2 — CID 140598549

About 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one (PubChem CID 140598549) has the molecular formula C28H33F2N3O2S2 and a molecular weight of 545.72 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one
• PubChem CID: 140598549
• Molecular Formula: C28H33F2N3O2S2
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.20
• IUPAC Name: 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one
• SMILES: Cc1ccc(CC(C)(C(=O)N2N=C(c3cc(F)ccc3F)OC2(CCCN)c2ccc(C)s2)C(C)C)s1
• InChI: InChI=1S/C28H33F2N3O2S2/c1-17(2)27(5,16-21-10-7-18(3)36-21)26(34)33-28(13-6-14-31,24-12-8-19(4)37-24)35-25(32-33)22-15-20(29)9-11-23(22)30/h7-12,15,17H,6,13-14,16,31H2,1-5H3
• InChIKey: QAPOBHVMNUGMRP-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one?

The IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one (CID 140598549) is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one.

What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one?

The canonical SMILES for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one is Cc1ccc(CC(C)(C(=O)N2N=C(c3cc(F)ccc3F)OC2(CCCN)c2ccc(C)s2)C(C)C)s1.

What is the InChIKey of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one?

The InChIKey is QAPOBHVMNUGMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O2S2/c1-17(2)27(5,16-21-10-7-18(3)36-21)26(34)33-28(13-6-14-31,24-12-8-19(4)37-24)35-25(32-33)22-15-20(29)9-11-23(22)30/h7-12,15,17H,6,13-14,16,31H2,1-5H3.

What are the key properties of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one?

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one has a molecular weight of 545.72 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one is sourced from PubChem (CID 140598549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).