3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one

C17H21N3O2S — CID 47772625

IUPAC3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one
SMILESCc1[nH]c(SCCCN2CCOC2=O)nc1Cc1ccccc1
InChIInChI=1S/C17H21N3O2S/c1-13-15(12-14-6-3-2-4-7-14)19-16(18-13)23-11-5-8-20-9-10-22-17(20)21/h2-4,6-7H,5,8-12H2,1H3,(H,18,19)
InChIKeyIIXNKROFXFZUJK-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.24
Rot. Bonds7

About 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one

3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one (PubChem CID 47772625) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one
PubChem CID47772625
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one
SMILESCc1[nH]c(SCCCN2CCOC2=O)nc1Cc1ccccc1
InChIInChI=1S/C17H21N3O2S/c1-13-15(12-14-6-3-2-4-7-14)19-16(18-13)23-11-5-8-20-9-10-22-17(20)21/h2-4,6-7H,5,8-12H2,1H3,(H,18,19)
InChIKeyIIXNKROFXFZUJK-UHFFFAOYSA-N
XLogP3.24
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]oxolan-2-one
CID 41289604
3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one
CID 60586336
3-[3-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one
CID 47772477
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42982161
4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole
CID 29435354
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 7250927
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 7250926
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 17405667
5-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 39603819
4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole
CID 7250899
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7250932
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 31405143

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one (CID 47772625) is 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one is Cc1[nH]c(SCCCN2CCOC2=O)nc1Cc1ccccc1.
What is the InChIKey of 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one?
The InChIKey is IIXNKROFXFZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-13-15(12-14-6-3-2-4-7-14)19-16(18-13)23-11-5-8-20-9-10-22-17(20)21/h2-4,6-7H,5,8-12H2,1H3,(H,18,19).
What are the key properties of 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one?
3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one has a molecular weight of 331.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]propyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 47772625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).