2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one

C46H46F6N14O7S3 — CID 164983563

About 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one

2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one (PubChem CID 164983563) has the molecular formula C46H46F6N14O7S3 and a molecular weight of 1117.15 g/mol. Its IUPAC name is 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one.

Molecular Properties

• Compound Name: 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one
• PubChem CID: 164983563
• Molecular Formula: C46H46F6N14O7S3
• Molecular Weight: 1117.15 g/mol
• Exact Mass: 1116.27
• IUPAC Name: 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one
• SMILES: CN(C)C(=O)c1ncnn1Cc1ccc(-c2noc(C(C)(F)F)n2)s1.CNC(=O)c1cccn1Cc1ccc(-c2noc(C(C)(F)F)n2)s1.COCCCC(=O)c1cnn(Cc2ccc(-c3noc(C(C)(F)F)n3)s2)c1
• InChI: InChI=1S/C17H18F2N4O3S.C15H14F2N4O2S.C14H14F2N6O2S/c1-17(18,19)16-21-15(22-26-16)14-6-5-12(27-14)10-23-9-11(8-20-23)13(24)4-3-7-25-2;1-15(16,17)14-19-12(20-23-14)11-6-5-9(24-11)8-21-7-3-4-10(21)13(22)18-2;1-14(15,16)13-19-10(20-24-13)9-5-4-8(25-9)6-22-11(17-7-18-22)12(23)21(2)3/h5-6,8-9H,3-4,7,10H2,1-2H3;3-7H,8H2,1-2H3,(H,18,22);4-5,7H,6H2,1-3H3
• InChIKey: FVIDEILEDAWXEJ-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 245.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.15
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one?

The IUPAC name of 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one (CID 164983563) is 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one.

What is the SMILES notation for 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one?

The canonical SMILES for 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one is CN(C)C(=O)c1ncnn1Cc1ccc(-c2noc(C(C)(F)F)n2)s1.CNC(=O)c1cccn1Cc1ccc(-c2noc(C(C)(F)F)n2)s1.COCCCC(=O)c1cnn(Cc2ccc(-c3noc(C(C)(F)F)n3)s2)c1.

What is the InChIKey of 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one?

The InChIKey is FVIDEILEDAWXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S.C15H14F2N4O2S.C14H14F2N6O2S/c1-17(18,19)16-21-15(22-26-16)14-6-5-12(27-14)10-23-9-11(8-20-23)13(24)4-3-7-25-2;1-15(16,17)14-19-12(20-23-14)11-6-5-9(24-11)8-21-7-3-4-10(21)13(22)18-2;1-14(15,16)13-19-10(20-24-13)9-5-4-8(25-9)6-22-11(17-7-18-22)12(23)21(2)3/h5-6,8-9H,3-4,7,10H2,1-2H3;3-7H,8H2,1-2H3,(H,18,22);4-5,7H,6H2,1-3H3.

What are the key properties of 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one?

2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one has a molecular weight of 1117.15 g/mol, XLogP of 9.13, 19 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]-N-methylpyrrole-2-carboxamide;1-[1-[[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 164983563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).