[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid

C21H32N4O2S — CID 174696108

IUPAC[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
SMILESO=S(O)CN1CCN(Cc2ccc(N3C=CN(C4CCCCC4)C3)cc2)CC1
InChIInChI=1S/C21H32N4O2S/c26-28(27)18-23-12-10-22(11-13-23)16-19-6-8-21(9-7-19)25-15-14-24(17-25)20-4-2-1-3-5-20/h6-9,14-15,20H,1-5,10-13,16-18H2,(H,26,27)
InChIKeyYMAQYNBPHCZSTR-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.87
Rot. Bonds6

About [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid

[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid (PubChem CID 174696108) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
PubChem CID174696108
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
SMILESO=S(O)CN1CCN(Cc2ccc(N3C=CN(C4CCCCC4)C3)cc2)CC1
InChIInChI=1S/C21H32N4O2S/c26-28(27)18-23-12-10-22(11-13-23)16-19-6-8-21(9-7-19)25-15-14-24(17-25)20-4-2-1-3-5-20/h6-9,14-15,20H,1-5,10-13,16-18H2,(H,26,27)
InChIKeyYMAQYNBPHCZSTR-UHFFFAOYSA-N
XLogP2.87
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-cyclohexylpiperazin-1-yl)methanesulfinic acid
CID 174799485
1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid
CID 17366730
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-cycloheptyl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 90483560
[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate
CID 174628111
1-cyclopentyl-4-[(4-ethylsulfanylphenyl)methyl]piperazine
CID 3764341
1-cyclohexyl-4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]piperazine
CID 178026947
4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid
CID 123223011
1-[(4-cyclohexylphenyl)methyl]-4-ethylpiperazine
CID 166366973
1,3-dicyclohexyl-2H-imidazole;hydrate
CID 174895772
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-cyclopentylpropanamide
CID 9389740
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid?
The IUPAC name of [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid (CID 174696108) is [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid is O=S(O)CN1CCN(Cc2ccc(N3C=CN(C4CCCCC4)C3)cc2)CC1.
What is the InChIKey of [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid?
The InChIKey is YMAQYNBPHCZSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c26-28(27)18-23-12-10-22(11-13-23)16-19-6-8-21(9-7-19)25-15-14-24(17-25)20-4-2-1-3-5-20/h6-9,14-15,20H,1-5,10-13,16-18H2,(H,26,27).
What are the key properties of [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid?
[4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid has a molecular weight of 404.58 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-cyclohexyl-2H-imidazol-1-yl)phenyl]methyl]piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174696108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).