2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole

C18H23N3OS — CID 133123659

IUPAC2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole
SMILESCSc1ccc(-c2nccn2[C@@H]2COC[C@H]2N2CCCC2)cc1
InChIInChI=1S/C18H23N3OS/c1-23-15-6-4-14(5-7-15)18-19-8-11-21(18)17-13-22-12-16(17)20-9-2-3-10-20/h4-8,11,16-17H,2-3,9-10,12-13H2,1H3/t16-,17-/m1/s1
InChIKeyRMQYNDBEBUDOEX-IAGOWNOFSA-N
MW329.47 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole

2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole (PubChem CID 133123659) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole
PubChem CID133123659
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole
SMILESCSc1ccc(-c2nccn2[C@@H]2COC[C@H]2N2CCCC2)cc1
InChIInChI=1S/C18H23N3OS/c1-23-15-6-4-14(5-7-15)18-19-8-11-21(18)17-13-22-12-16(17)20-9-2-3-10-20/h4-8,11,16-17H,2-3,9-10,12-13H2,1H3/t16-,17-/m1/s1
InChIKeyRMQYNDBEBUDOEX-IAGOWNOFSA-N
XLogP3.31
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[2-(4-methylsulfanylphenyl)imidazol-1-yl]piperidin-1-yl]methyl]pyridine
CID 56863611
formic acid;4-[[(3S,4S)-4-[2-(4-methylphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 171708775
2-methoxy-5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]imidazol-2-yl]phenol
CID 146042201
4-[[(3S,4S)-4-[2-(4-cyclopentyloxyphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 166618531
2-(2,4-difluorophenyl)-1-[(3R,4R)-4-methoxyoxolan-3-yl]imidazole
CID 154823286
4-[[(3S,4S)-4-[2-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]methyl]pyridine
CID 166623160
1-[(3S,4S)-4-[2-[4-(2-aminoethyl)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 165419444
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-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166599392
1-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(4-fluoro-2-methylphenyl)imidazole
CID 146042373
2-(3,5-dimethyl-1-benzofuran-2-yl)-1-[(3R,4R)-4-methoxyoxolan-3-yl]imidazole
CID 155495850
2-(2-phenylimidazol-1-yl)cycloheptan-1-amine
CID 61070661

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole?
The IUPAC name of 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole (CID 133123659) is 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole is CSc1ccc(-c2nccn2[C@@H]2COC[C@H]2N2CCCC2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole?
The InChIKey is RMQYNDBEBUDOEX-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-23-15-6-4-14(5-7-15)18-19-8-11-21(18)17-13-22-12-16(17)20-9-2-3-10-20/h4-8,11,16-17H,2-3,9-10,12-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole?
2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole has a molecular weight of 329.47 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-1-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]imidazole is sourced from PubChem (CID 133123659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).