4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C27H39F3N6O7S — CID 67329229

IUPAC4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2noc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)n2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N6O5S.C2HF3O2/c1-18-14-21(35-5)15-19(2)23(18)37(33,34)29(4)17-22-26-24(36-27-22)25(32)31-12-10-30(11-13-31)16-20-6-8-28(3)9-7-20;3-2(4,5)1(6)7/h14-15,20H,6-13,16-17H2,1-5H3;(H,6,7)
InChIKeyPZJYYABYHJTBRW-UHFFFAOYSA-N
MW648.71 g/mol
LogP2.25
Rot. Bonds8

About 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67329229) has the molecular formula C27H39F3N6O7S and a molecular weight of 648.71 g/mol. Its IUPAC name is 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67329229
Molecular FormulaC27H39F3N6O7S
Molecular Weight648.71 g/mol
Exact Mass648.26
IUPAC Name4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2noc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)n2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N6O5S.C2HF3O2/c1-18-14-21(35-5)15-19(2)23(18)37(33,34)29(4)17-22-26-24(36-27-22)25(32)31-12-10-30(11-13-31)16-20-6-8-28(3)9-7-20;3-2(4,5)1(6)7/h14-15,20H,6-13,16-17H2,1-5H3;(H,6,7)
InChIKeyPZJYYABYHJTBRW-UHFFFAOYSA-N
XLogP2.25
TPSA149.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.71
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 67329229) is 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(C)Cc2noc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)n2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is PZJYYABYHJTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O5S.C2HF3O2/c1-18-14-21(35-5)15-19(2)23(18)37(33,34)29(4)17-22-26-24(36-27-22)25(32)31-12-10-30(11-13-31)16-20-6-8-28(3)9-7-20;3-2(4,5)1(6)7/h14-15,20H,6-13,16-17H2,1-5H3;(H,6,7).
What are the key properties of 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 648.71 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67329229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).