N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine

C17H28N4OS — CID 123461242

IUPACN-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine
SMILESC=Cc1cnn(CC2CCCN(CCC=S(C)(C)=O)C2)c1N=C
InChIInChI=1S/C17H28N4OS/c1-5-16-12-19-21(17(16)18-2)14-15-8-6-9-20(13-15)10-7-11-23(3,4)22/h5,11-12,15H,1-2,6-10,13-14H2,3-4H3
InChIKeyQIPSFLJISVIFGS-UHFFFAOYSA-N
MW336.51 g/mol
LogP2.31
Rot. Bonds7

About N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine

N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine (PubChem CID 123461242) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine.

Molecular Properties

Compound NameN-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine
PubChem CID123461242
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC NameN-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine
SMILESC=Cc1cnn(CC2CCCN(CCC=S(C)(C)=O)C2)c1N=C
InChIInChI=1S/C17H28N4OS/c1-5-16-12-19-21(17(16)18-2)14-15-8-6-9-20(13-15)10-7-11-23(3,4)22/h5,11-12,15H,1-2,6-10,13-14H2,3-4H3
InChIKeyQIPSFLJISVIFGS-UHFFFAOYSA-N
XLogP2.31
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(methylaminomethyl)piperidin-1-yl]propanal
CID 63041305
3-[(4-methylpiperidin-1-yl)methyl]-1-(2-methylsulfonylethyl)piperidine
CID 122132509
[2-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-3-yl]methanamine
CID 79623257
2-[(1-methylpiperidin-3-yl)methyl]-5-piperidin-1-ylpyridazin-3-one
CID 72874397
2-[[(3S)-1-methylpiperidin-3-yl]methyl]-5-piperidin-1-ylpyridazin-3-one
CID 97194937
[(3S)-1-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
CID 95857221
3-[(5-bromo-4-methoxypyrazol-1-yl)methyl]-1-methylpiperidine
CID 117232375
3-[2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 167758406
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
CID 95346703
(3R)-3-[(4-ethylpyrazol-1-yl)methyl]-1-pentylpiperidine
CID 163401467
(3R)-1-but-3-enylpiperidin-3-amine
CID 102977540
1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-ol
CID 116799380

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine?
The IUPAC name of N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine (CID 123461242) is N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine.
What is the SMILES notation for N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine?
The canonical SMILES for N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine is C=Cc1cnn(CC2CCCN(CCC=S(C)(C)=O)C2)c1N=C.
What is the InChIKey of N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine?
The InChIKey is QIPSFLJISVIFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-5-16-12-19-21(17(16)18-2)14-15-8-6-9-20(13-15)10-7-11-23(3,4)22/h5,11-12,15H,1-2,6-10,13-14H2,3-4H3.
What are the key properties of N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine?
N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine has a molecular weight of 336.51 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[3-[dimethyl(oxo)-λ6-sulfanylidene]propyl]piperidin-3-yl]methyl]-4-ethenylpyrazol-5-yl]methanimine is sourced from PubChem (CID 123461242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).