N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid

C21H26N4O5S — CID 171322527

IUPACN,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
SMILESCc1ccc(-c2nccn2[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c2cccnc12.O=CO
InChIInChI=1S/C20H24N4O3S.CH2O2/c1-14-6-7-17(16-5-4-8-21-19(14)16)20-22-9-10-24(20)18-12-27-11-15(18)13-28(25,26)23(2)3;2-1-3/h4-10,15,18H,11-13H2,1-3H3;1H,(H,2,3)/t15-,18+;/m0./s1
InChIKeyLNBBHVLBVPHCDU-QVNYQEOOSA-N
MW446.53 g/mol
LogP2.19
Rot. Bonds5

About N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid

N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid (PubChem CID 171322527) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
PubChem CID171322527
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
SMILESCc1ccc(-c2nccn2[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c2cccnc12.O=CO
InChIInChI=1S/C20H24N4O3S.CH2O2/c1-14-6-7-17(16-5-4-8-21-19(14)16)20-22-9-10-24(20)18-12-27-11-15(18)13-28(25,26)23(2)3;2-1-3/h4-10,15,18H,11-13H2,1-3H3;1H,(H,2,3)/t15-,18+;/m0./s1
InChIKeyLNBBHVLBVPHCDU-QVNYQEOOSA-N
XLogP2.19
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(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-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171322099
N,N-dimethyl-1-[(3S,4S)-4-(2-quinolin-2-ylimidazol-1-yl)oxolan-3-yl]methanesulfonamide;formic acid
CID 166598033
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-[(3S,4S)-4-[2-(3-methyl-1-benzofuran-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166623939
N,N-dimethyl-1-[(3R,4S)-4-[2-(3-pyrazol-1-ylphenyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171330235
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-[(3S,4S)-4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166622316
acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 171712833
1-[(3S,4S)-4-[2-[4-(2-aminoethyl)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 165419444
1-[(3S,4S)-4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 165425656

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
The IUPAC name of N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid (CID 171322527) is N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid.
What is the SMILES notation for N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
The canonical SMILES for N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid is Cc1ccc(-c2nccn2[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)c2cccnc12.O=CO.
What is the InChIKey of N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
The InChIKey is LNBBHVLBVPHCDU-QVNYQEOOSA-N. The full InChI is InChI=1S/C20H24N4O3S.CH2O2/c1-14-6-7-17(16-5-4-8-21-19(14)16)20-22-9-10-24(20)18-12-27-11-15(18)13-28(25,26)23(2)3;2-1-3/h4-10,15,18H,11-13H2,1-3H3;1H,(H,2,3)/t15-,18+;/m0./s1.
What are the key properties of N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid has a molecular weight of 446.53 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid is sourced from PubChem (CID 171322527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).