2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone

C18H23N3O2S — CID 7219440

IUPAC2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(Cn2c(CO)cnc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C18H23N3O2S/c1-14-5-4-6-15(9-14)11-21-16(12-22)10-19-18(21)24-13-17(23)20-7-2-3-8-20/h4-6,9-10,22H,2-3,7-8,11-13H2,1H3
InChIKeyRUDJEDJZJUUMST-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.45
Rot. Bonds6

About 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 7219440) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID7219440
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(Cn2c(CO)cnc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C18H23N3O2S/c1-14-5-4-6-15(9-14)11-21-16(12-22)10-19-18(21)24-13-17(23)20-7-2-3-8-20/h4-6,9-10,22H,2-3,7-8,11-13H2,1H3
InChIKeyRUDJEDJZJUUMST-UHFFFAOYSA-N
XLogP2.45
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18589604
2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7218649
[3-[(4-methylphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576195
[3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576484
[3-[(3-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 42795310
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylethanone
CID 41455253
1-(azetidin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 66150442
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 22576231
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate
CID 42795536

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 7219440) is 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone is Cc1cccc(Cn2c(CO)cnc2SCC(=O)N2CCCC2)c1.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is RUDJEDJZJUUMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14-5-4-6-15(9-14)11-21-16(12-22)10-19-18(21)24-13-17(23)20-7-2-3-8-20/h4-6,9-10,22H,2-3,7-8,11-13H2,1H3.
What are the key properties of 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 345.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-[(3-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7219440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).