N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid

C21H27N5O5S — CID 171707684

IUPACN,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
SMILESCN(C)S(=O)(=O)C[C@H]1COC[C@H]1n1ccnc1-c1cccc(Cn2cccn2)c1.O=CO
InChIInChI=1S/C20H25N5O3S.CH2O2/c1-23(2)29(26,27)15-18-13-28-14-19(18)25-10-8-21-20(25)17-6-3-5-16(11-17)12-24-9-4-7-22-24;2-1-3/h3-11,18-19H,12-15H2,1-2H3;1H,(H,2,3)/t18-,19-;/m1./s1
InChIKeyVLTWAFCOVMVRLU-STYNFMPRSA-N
MW461.54 g/mol
LogP1.57
Rot. Bonds7

About N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid

N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid (PubChem CID 171707684) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
PubChem CID171707684
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC NameN,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
SMILESCN(C)S(=O)(=O)C[C@H]1COC[C@H]1n1ccnc1-c1cccc(Cn2cccn2)c1.O=CO
InChIInChI=1S/C20H25N5O3S.CH2O2/c1-23(2)29(26,27)15-18-13-28-14-19(18)25-10-8-21-20(25)17-6-3-5-16(11-17)12-24-9-4-7-22-24;2-1-3/h3-11,18-19H,12-15H2,1-2H3;1H,(H,2,3)/t18-,19-;/m1./s1
InChIKeyVLTWAFCOVMVRLU-STYNFMPRSA-N
XLogP1.57
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166599392
formic acid;1-(oxolan-3-yl)-2-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
CID 163333896
1-[(3R,4S)-4-[2-(5-fluoro-2-methylphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 171325024
N,N-dimethyl-1-[(3S,4S)-4-(2-quinolin-2-ylimidazol-1-yl)oxolan-3-yl]methanesulfonamide;formic acid
CID 166598033
N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 166599041
1-[(3S,4S)-4-[2-[4-(2-aminoethyl)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 165419444
N,N-dimethyl-1-[(3S,4S)-4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166622316
N,N-dimethyl-1-[(3R,4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166619691
1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166598476
N,N-dimethyl-1-[(3R,4S)-4-[2-(2-phenylpyrazol-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166622045
acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 171712833
N,N-dimethyl-1-[(3S,4S)-4-[2-(3-methyl-1-benzofuran-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166623939

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
The IUPAC name of N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid (CID 171707684) is N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid.
What is the SMILES notation for N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
The canonical SMILES for N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid is CN(C)S(=O)(=O)C[C@H]1COC[C@H]1n1ccnc1-c1cccc(Cn2cccn2)c1.O=CO.
What is the InChIKey of N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
The InChIKey is VLTWAFCOVMVRLU-STYNFMPRSA-N. The full InChI is InChI=1S/C20H25N5O3S.CH2O2/c1-23(2)29(26,27)15-18-13-28-14-19(18)25-10-8-21-20(25)17-6-3-5-16(11-17)12-24-9-4-7-22-24;2-1-3/h3-11,18-19H,12-15H2,1-2H3;1H,(H,2,3)/t18-,19-;/m1./s1.
What are the key properties of N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid has a molecular weight of 461.54 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid is sourced from PubChem (CID 171707684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).