4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide

C27H40F3N7O6S — CID 46175819

IUPAC4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2noc(C(=O)N3CCN(CCCN4CCCC4)CC3)n2)c(C)c1.NC(=O)C(F)(F)F
InChIInChI=1S/C25H38N6O5S.C2H2F3NO/c1-19-16-21(35-4)17-20(2)23(19)37(33,34)28(3)18-22-26-24(36-27-22)25(32)31-14-12-30(13-15-31)11-7-10-29-8-5-6-9-29;3-2(4,5)1(6)7/h16-17H,5-15,18H2,1-4H3;(H2,6,7)
InChIKeyFIMLAFFQKXOZPL-UHFFFAOYSA-N
MW647.72 g/mol
LogP1.79
Rot. Bonds10

About 4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide

4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide (PubChem CID 46175819) has the molecular formula C27H40F3N7O6S and a molecular weight of 647.72 g/mol. Its IUPAC name is 4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
PubChem CID46175819
Molecular FormulaC27H40F3N7O6S
Molecular Weight647.72 g/mol
Exact Mass647.27
IUPAC Name4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2noc(C(=O)N3CCN(CCCN4CCCC4)CC3)n2)c(C)c1.NC(=O)C(F)(F)F
InChIInChI=1S/C25H38N6O5S.C2H2F3NO/c1-19-16-21(35-4)17-20(2)23(19)37(33,34)28(3)18-22-26-24(36-27-22)25(32)31-14-12-30(13-15-31)11-7-10-29-8-5-6-9-29;3-2(4,5)1(6)7/h16-17H,5-15,18H2,1-4H3;(H2,6,7)
InChIKeyFIMLAFFQKXOZPL-UHFFFAOYSA-N
XLogP1.79
TPSA155.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.72
LogP ≤ 51.79
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-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide?
The IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide (CID 46175819) is 4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for 4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide?
The canonical SMILES for 4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2noc(C(=O)N3CCN(CCCN4CCCC4)CC3)n2)c(C)c1.NC(=O)C(F)(F)F.
What is the InChIKey of 4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide?
The InChIKey is FIMLAFFQKXOZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O5S.C2H2F3NO/c1-19-16-21(35-4)17-20(2)23(19)37(33,34)28(3)18-22-26-24(36-27-22)25(32)31-14-12-30(13-15-31)11-7-10-29-8-5-6-9-29;3-2(4,5)1(6)7/h16-17H,5-15,18H2,1-4H3;(H2,6,7).
What are the key properties of 4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide?
4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide has a molecular weight of 647.72 g/mol, XLogP of 1.79, 10 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-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 46175819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).