4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole

C17H22N2OS — CID 29435354

IUPAC4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole
SMILESCc1[nH]c(SC[C@H]2CCCCO2)nc1Cc1ccccc1
InChIInChI=1S/C17H22N2OS/c1-13-16(11-14-7-3-2-4-8-14)19-17(18-13)21-12-15-9-5-6-10-20-15/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyNKEGVWIMJPEXSJ-OAHLLOKOSA-N
MW302.44 g/mol
LogP3.97
Rot. Bonds5

About 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole

4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole (PubChem CID 29435354) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole
PubChem CID29435354
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole
SMILESCc1[nH]c(SC[C@H]2CCCCO2)nc1Cc1ccccc1
InChIInChI=1S/C17H22N2OS/c1-13-16(11-14-7-3-2-4-8-14)19-17(18-13)21-12-15-9-5-6-10-20-15/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,18,19)/t15-/m1/s1
InChIKeyNKEGVWIMJPEXSJ-OAHLLOKOSA-N
XLogP3.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole?
The IUPAC name of 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole (CID 29435354) is 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole.
What is the SMILES notation for 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole?
The canonical SMILES for 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole is Cc1[nH]c(SC[C@H]2CCCCO2)nc1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole?
The InChIKey is NKEGVWIMJPEXSJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13-16(11-14-7-3-2-4-8-14)19-17(18-13)21-12-15-9-5-6-10-20-15/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,18,19)/t15-/m1/s1.
What are the key properties of 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole?
4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole has a molecular weight of 302.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-1H-imidazole is sourced from PubChem (CID 29435354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).