5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole

C20H24N4O3S — CID 24573959

IUPAC5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(CSc3nc(C)c(C)n3CC3CCCO3)n2)c1
InChIInChI=1S/C20H24N4O3S/c1-13-14(2)24(11-17-8-5-9-26-17)20(21-13)28-12-18-22-19(23-27-18)15-6-4-7-16(10-15)25-3/h4,6-7,10,17H,5,8-9,11-12H2,1-3H3
InChIKeyZXJLFOGJDJADRS-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.03
Rot. Bonds7

About 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole

5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 24573959) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID24573959
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(CSc3nc(C)c(C)n3CC3CCCO3)n2)c1
InChIInChI=1S/C20H24N4O3S/c1-13-14(2)24(11-17-8-5-9-26-17)20(21-13)28-12-18-22-19(23-27-18)15-6-4-7-16(10-15)25-3/h4,6-7,10,17H,5,8-9,11-12H2,1-3H3
InChIKeyZXJLFOGJDJADRS-UHFFFAOYSA-N
XLogP4.03
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 46812747
3-(4-ethylphenyl)-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 17432566
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9027429
3-(3-methoxyphenyl)-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55988944
(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95154066
2-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 71880150
5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 43023283
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483329
3-(3-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 41299285
3-(4-tert-butylphenyl)-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 55309016
3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724037
5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9262379

Frequently Asked Questions

What is the IUPAC name of 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 24573959) is 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2noc(CSc3nc(C)c(C)n3CC3CCCO3)n2)c1.
What is the InChIKey of 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ZXJLFOGJDJADRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13-14(2)24(11-17-8-5-9-26-17)20(21-13)28-12-18-22-19(23-27-18)15-6-4-7-16(10-15)25-3/h4,6-7,10,17H,5,8-9,11-12H2,1-3H3.
What are the key properties of 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole?
5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 400.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 24573959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).