2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C20H17ClN4O2S — CID 43037199

IUPAC2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C(C)Sc3nccn3-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C20H17ClN4O2S/c1-13(18-23-24-19(27-18)14-6-8-17(26-2)9-7-14)28-20-22-10-11-25(20)16-5-3-4-15(21)12-16/h3-13H,1-2H3
InChIKeyRPRWPBZBOYUBOR-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.44
Rot. Bonds6

About 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 43037199) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID43037199
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C(C)Sc3nccn3-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C20H17ClN4O2S/c1-13(18-23-24-19(27-18)14-6-8-17(26-2)9-7-14)28-20-22-10-11-25(20)16-5-3-4-15(21)12-16/h3-13H,1-2H3
InChIKeyRPRWPBZBOYUBOR-UHFFFAOYSA-N
XLogP5.44
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 24579650
2-(4-methoxyphenyl)-5-[1-(1-methylimidazol-2-yl)sulfanylethyl]-1,3,4-oxadiazole
CID 18201150
2-(3-chlorophenyl)-5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8644330
2-(4-methoxyphenyl)-5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-1,3,4-oxadiazole
CID 9231117
2-[1-[1-(4-bromophenyl)imidazol-2-yl]sulfanylethyl]-5-phenyl-1,3,4-oxadiazole
CID 24606080
2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 18199263
2-(4-methoxyphenyl)-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33011957
2-(4-methoxyphenyl)-5-[(1R)-1-phenylsulfanylethyl]-1,3,4-oxadiazole
CID 9007491
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
2-(4-methoxyphenyl)-5-[(1R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 41353480
2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 9289353
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 43032940

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 43037199) is 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(C(C)Sc3nccn3-c3cccc(Cl)c3)o2)cc1.
What is the InChIKey of 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is RPRWPBZBOYUBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-13(18-23-24-19(27-18)14-6-8-17(26-2)9-7-14)28-20-22-10-11-25(20)16-5-3-4-15(21)12-16/h3-13H,1-2H3.
What are the key properties of 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 412.90 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43037199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).