[(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate

C27H39F3N6O7S — CID 123223277

IUPAC[(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate
SMILESCOC1=CC(C)=C(S(=O)(=O)N(Cc2nnc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)o2)OC(=O)C(F)(F)F)C(C)C1C
InChIInChI=1S/C27H39F3N6O7S/c1-17-14-21(41-5)18(2)19(3)23(17)44(39,40)36(43-26(38)27(28,29)30)16-22-31-32-24(42-22)25(37)35-12-10-34(11-13-35)15-20-6-8-33(4)9-7-20/h14,18-20H,6-13,15-16H2,1-5H3
InChIKeyUMOSTYDZRKRPJC-UHFFFAOYSA-N
MW648.71 g/mol
LogP2.41
Rot. Bonds9

About [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate

[(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate (PubChem CID 123223277) has the molecular formula C27H39F3N6O7S and a molecular weight of 648.71 g/mol. Its IUPAC name is [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate
PubChem CID123223277
Molecular FormulaC27H39F3N6O7S
Molecular Weight648.71 g/mol
Exact Mass648.26
IUPAC Name[(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate
SMILESCOC1=CC(C)=C(S(=O)(=O)N(Cc2nnc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)o2)OC(=O)C(F)(F)F)C(C)C1C
InChIInChI=1S/C27H39F3N6O7S/c1-17-14-21(41-5)18(2)19(3)23(17)44(39,40)36(43-26(38)27(28,29)30)16-22-31-32-24(42-22)25(37)35-12-10-34(11-13-35)15-20-6-8-33(4)9-7-20/h14,18-20H,6-13,15-16H2,1-5H3
InChIKeyUMOSTYDZRKRPJC-UHFFFAOYSA-N
XLogP2.41
TPSA138.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 58393274
[5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 143943590
[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl] N-methylcarbamate
CID 67217493
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide
CID 58393405
4-methoxy-N-[[5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67330307
[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol
CID 143943441
4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
CID 46175822
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
CID 46175636
[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 143943642
[2-(methylaminomethyl)-1,3-oxazol-4-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 143943511
[4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 55980227
[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 56862173

Frequently Asked Questions

What is the IUPAC name of [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate (CID 123223277) is [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate is COC1=CC(C)=C(S(=O)(=O)N(Cc2nnc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)o2)OC(=O)C(F)(F)F)C(C)C1C.
What is the InChIKey of [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is UMOSTYDZRKRPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3N6O7S/c1-17-14-21(41-5)18(2)19(3)23(17)44(39,40)36(43-26(38)27(28,29)30)16-22-31-32-24(42-22)25(37)35-12-10-34(11-13-35)15-20-6-8-33(4)9-7-20/h14,18-20H,6-13,15-16H2,1-5H3.
What are the key properties of [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate?
[(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 648.71 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 123223277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).