N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

C27H31F3N6O7S — CID 46175980

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46175980) has the molecular formula C27H31F3N6O7S and a molecular weight of 640.64 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46175980
• Molecular Formula: C27H31F3N6O7S
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.19
• IUPAC Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)Cc2nnc(C(=O)NCCc3ccc(C4=NCCN4)cc3)o2)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30N6O5S.C2HF3O2/c1-16-13-20(35-4)14-17(2)22(16)37(33,34)31(3)15-21-29-30-25(36-21)24(32)28-10-9-18-5-7-19(8-6-18)23-26-11-12-27-23;3-2(4,5)1(6)7/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,27)(H,28,32);(H,6,7)
• InChIKey: XVXTVFOUUIUZHP-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 176.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 46175980) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(C)Cc2nnc(C(=O)NCCc3ccc(C4=NCCN4)cc3)o2)c(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XVXTVFOUUIUZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5S.C2HF3O2/c1-16-13-20(35-4)14-17(2)22(16)37(33,34)31(3)15-21-29-30-25(36-21)24(32)28-10-9-18-5-7-19(8-6-18)23-26-11-12-27-23;3-2(4,5)1(6)7/h5-8,13-14H,9-12,15H2,1-4H3,(H,26,27)(H,28,32);(H,6,7).

What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 640.64 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46175980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).