1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid

C19H28N4O5S — CID 166599392

IUPAC1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
SMILESCN(C)c1ccc(-c2nccn2[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc1.O=CO
InChIInChI=1S/C18H26N4O3S.CH2O2/c1-20(2)16-7-5-14(6-8-16)18-19-9-10-22(18)17-12-25-11-15(17)13-26(23,24)21(3)4;2-1-3/h5-10,15,17H,11-13H2,1-4H3;1H,(H,2,3)/t15-,17+;/m0./s1
InChIKeyKOJOUQZZQMMHIC-KPVRICSOSA-N
MW424.52 g/mol
LogP1.40
Rot. Bonds6

About 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid

1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid (PubChem CID 166599392) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid.

Molecular Properties

Compound Name1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
PubChem CID166599392
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
SMILESCN(C)c1ccc(-c2nccn2[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc1.O=CO
InChIInChI=1S/C18H26N4O3S.CH2O2/c1-20(2)16-7-5-14(6-8-16)18-19-9-10-22(18)17-12-25-11-15(17)13-26(23,24)21(3)4;2-1-3/h5-10,15,17H,11-13H2,1-4H3;1H,(H,2,3)/t15-,17+;/m0./s1
InChIKeyKOJOUQZZQMMHIC-KPVRICSOSA-N
XLogP1.40
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid
CID 171711936
1-[(3S,4S)-4-[2-[4-(2-aminoethyl)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 165419444
N,N-dimethyl-1-[(3R,4S)-4-[2-(3-pyrazol-1-ylphenyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171330235
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-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171707684
N,N-dimethyl-1-[(3R,4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166619691
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
N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171322527
N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171322099
1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166598476
acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 171712833

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
The IUPAC name of 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid (CID 166599392) is 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid.
What is the SMILES notation for 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
The canonical SMILES for 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid is CN(C)c1ccc(-c2nccn2[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc1.O=CO.
What is the InChIKey of 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
The InChIKey is KOJOUQZZQMMHIC-KPVRICSOSA-N. The full InChI is InChI=1S/C18H26N4O3S.CH2O2/c1-20(2)16-7-5-14(6-8-16)18-19-9-10-22(18)17-12-25-11-15(17)13-26(23,24)21(3)4;2-1-3/h5-10,15,17H,11-13H2,1-4H3;1H,(H,2,3)/t15-,17+;/m0./s1.
What are the key properties of 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid has a molecular weight of 424.52 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid is sourced from PubChem (CID 166599392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).