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'}

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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).