[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol

C28H44N6O3S — CID 143943441

IUPAC[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol
SMILESCNCc1nnc(C(=O)N2CCN(CC3CCN(C4CCC4)CC3)CC2)o1.COc1cc(C)c(S)c(C)c1
InChIInChI=1S/C19H32N6O2.C9H12OS/c1-20-13-17-21-22-18(27-17)19(26)25-11-9-23(10-12-25)14-15-5-7-24(8-6-15)16-3-2-4-16;1-6-4-8(10-3)5-7(2)9(6)11/h15-16,20H,2-14H2,1H3;4-5,11H,1-3H3
InChIKeyMCVVRWYIQGFERN-UHFFFAOYSA-N
MW544.77 g/mol
LogP3.41
Rot. Bonds7

About [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol

[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol (PubChem CID 143943441) has the molecular formula C28H44N6O3S and a molecular weight of 544.77 g/mol. Its IUPAC name is [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol.

Molecular Properties

Compound Name[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol
PubChem CID143943441
Molecular FormulaC28H44N6O3S
Molecular Weight544.77 g/mol
Exact Mass544.32
IUPAC Name[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol
SMILESCNCc1nnc(C(=O)N2CCN(CC3CCN(C4CCC4)CC3)CC2)o1.COc1cc(C)c(S)c(C)c1
InChIInChI=1S/C19H32N6O2.C9H12OS/c1-20-13-17-21-22-18(27-17)19(26)25-11-9-23(10-12-25)14-15-5-7-24(8-6-15)16-3-2-4-16;1-6-4-8(10-3)5-7(2)9(6)11/h15-16,20H,2-14H2,1H3;4-5,11H,1-3H3
InChIKeyMCVVRWYIQGFERN-UHFFFAOYSA-N
XLogP3.41
TPSA86.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.77
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol?
The IUPAC name of [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) is [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol.
What is the SMILES notation for [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol?
The canonical SMILES for [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol is CNCc1nnc(C(=O)N2CCN(CC3CCN(C4CCC4)CC3)CC2)o1.COc1cc(C)c(S)c(C)c1.
What is the InChIKey of [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol?
The InChIKey is MCVVRWYIQGFERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2.C9H12OS/c1-20-13-17-21-22-18(27-17)19(26)25-11-9-23(10-12-25)14-15-5-7-24(8-6-15)16-3-2-4-16;1-6-4-8(10-3)5-7(2)9(6)11/h15-16,20H,2-14H2,1H3;4-5,11H,1-3H3.
What are the key properties of [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol?
[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol has a molecular weight of 544.77 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol is sourced from PubChem (CID 143943441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).