2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C16H18N4O4S — CID 7364402

IUPAC2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(CSc3nccn3C)o2)cc(OC)c1OC
InChIInChI=1S/C16H18N4O4S/c1-20-6-5-17-16(20)25-9-13-18-19-15(24-13)10-7-11(21-2)14(23-4)12(8-10)22-3/h5-8H,9H2,1-4H3
InChIKeyLVIQNNFMXLNPOV-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.79
Rot. Bonds7

About 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 7364402) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID7364402
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(CSc3nccn3C)o2)cc(OC)c1OC
InChIInChI=1S/C16H18N4O4S/c1-20-6-5-17-16(20)25-9-13-18-19-15(24-13)10-7-11(21-2)14(23-4)12(8-10)22-3/h5-8H,9H2,1-4H3
InChIKeyLVIQNNFMXLNPOV-UHFFFAOYSA-N
XLogP2.79
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 24597534
2-[(4-phenylphenyl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 60519118
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 55309108
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 30360225
3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 16567303
2-(4-methoxyphenyl)-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33011957
2-(4-methoxyphenyl)-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 37174877
2-(1-methylimidazol-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9200933
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 4856924
2-(5-bromofuran-2-yl)-5-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 30037136
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 7364402) is 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(CSc3nccn3C)o2)cc(OC)c1OC.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is LVIQNNFMXLNPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-20-6-5-17-16(20)25-9-13-18-19-15(24-13)10-7-11(21-2)14(23-4)12(8-10)22-3/h5-8H,9H2,1-4H3.
What are the key properties of 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 362.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7364402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).