4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole

C21H21N3O2S — CID 31932042

IUPAC4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCOCCn1c(SCc2coc(-c3ccc(C)cc3)n2)nc2ccccc21
InChIInChI=1S/C21H21N3O2S/c1-15-7-9-16(10-8-15)20-22-17(13-26-20)14-27-21-23-18-5-3-4-6-19(18)24(21)11-12-25-2/h3-10,13H,11-12,14H2,1-2H3
InChIKeyDVXXJSSGIFAGTJ-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.94
Rot. Bonds7

About 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole

4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 31932042) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
PubChem CID31932042
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCOCCn1c(SCc2coc(-c3ccc(C)cc3)n2)nc2ccccc21
InChIInChI=1S/C21H21N3O2S/c1-15-7-9-16(10-8-15)20-22-17(13-26-20)14-27-21-23-18-5-3-4-6-19(18)24(21)11-12-25-2/h3-10,13H,11-12,14H2,1-2H3
InChIKeyDVXXJSSGIFAGTJ-UHFFFAOYSA-N
XLogP4.94
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 32514917
2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16505797
1-(difluoromethyl)-2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 24629504
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 33275540
N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
1-(2-methoxyethyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazole
CID 22509756
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide;4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 145342267
2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole
CID 32993711
4-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24668915
2-(4-methylphenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 32787581

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole (CID 31932042) is 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole is COCCn1c(SCc2coc(-c3ccc(C)cc3)n2)nc2ccccc21.
What is the InChIKey of 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is DVXXJSSGIFAGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15-7-9-16(10-8-15)20-22-17(13-26-20)14-27-21-23-18-5-3-4-6-19(18)24(21)11-12-25-2/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole?
4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 379.49 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 31932042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).