2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine

C24H23N3OS — CID 60585882

IUPAC2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine
SMILESCc1[nH]c(SCc2ccc(OCc3ccccn3)cc2)nc1Cc1ccccc1
InChIInChI=1S/C24H23N3OS/c1-18-23(15-19-7-3-2-4-8-19)27-24(26-18)29-17-20-10-12-22(13-11-20)28-16-21-9-5-6-14-25-21/h2-14H,15-17H2,1H3,(H,26,27)
InChIKeyGSKWVOBTFGFWAJ-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.58
Rot. Bonds8

About 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine

2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine (PubChem CID 60585882) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine
PubChem CID60585882
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine
SMILESCc1[nH]c(SCc2ccc(OCc3ccccn3)cc2)nc1Cc1ccccc1
InChIInChI=1S/C24H23N3OS/c1-18-23(15-19-7-3-2-4-8-19)27-24(26-18)29-17-20-10-12-22(13-11-20)28-16-21-9-5-6-14-25-21/h2-14H,15-17H2,1H3,(H,26,27)
InChIKeyGSKWVOBTFGFWAJ-UHFFFAOYSA-N
XLogP5.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine (CID 60585882) is 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine is Cc1[nH]c(SCc2ccc(OCc3ccccn3)cc2)nc1Cc1ccccc1.
What is the InChIKey of 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine?
The InChIKey is GSKWVOBTFGFWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-18-23(15-19-7-3-2-4-8-19)27-24(26-18)29-17-20-10-12-22(13-11-20)28-16-21-9-5-6-14-25-21/h2-14H,15-17H2,1H3,(H,26,27).
What are the key properties of 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine?
2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine has a molecular weight of 401.54 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 60585882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).