N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C26H39F3N6O7S — CID 46175204

IUPACN-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N3CCN(CCCCN(C)C)CC3)no2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H38N6O5S.C2HF3O2/c1-18-15-20(34-6)16-19(2)22(18)36(32,33)28(5)17-21-25-23(26-35-21)24(31)30-13-11-29(12-14-30)10-8-7-9-27(3)4;3-2(4,5)1(6)7/h15-16H,7-14,17H2,1-6H3;(H,6,7)
InChIKeyUXWDCQCGFKQRIQ-UHFFFAOYSA-N
MW636.69 g/mol
LogP2.25
Rot. Bonds11

About N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 46175204) has the molecular formula C26H39F3N6O7S and a molecular weight of 636.69 g/mol. Its IUPAC name is N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID46175204
Molecular FormulaC26H39F3N6O7S
Molecular Weight636.69 g/mol
Exact Mass636.26
IUPAC NameN-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N3CCN(CCCCN(C)C)CC3)no2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H38N6O5S.C2HF3O2/c1-18-15-20(34-6)16-19(2)22(18)36(32,33)28(5)17-21-25-23(26-35-21)24(31)30-13-11-29(12-14-30)10-8-7-9-27(3)4;3-2(4,5)1(6)7/h15-16H,7-14,17H2,1-6H3;(H,6,7)
InChIKeyUXWDCQCGFKQRIQ-UHFFFAOYSA-N
XLogP2.25
TPSA149.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.69
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 46175204) is N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)N(C)Cc2nc(C(=O)N3CCN(CCCCN(C)C)CC3)no2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UXWDCQCGFKQRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O5S.C2HF3O2/c1-18-15-20(34-6)16-19(2)22(18)36(32,33)28(5)17-21-25-23(26-35-21)24(31)30-13-11-29(12-14-30)10-8-7-9-27(3)4;3-2(4,5)1(6)7/h15-16H,7-14,17H2,1-6H3;(H,6,7).
What are the key properties of N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 636.69 g/mol, XLogP of 2.25, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46175204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).