2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

C19H16N4O3S — CID 649098

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIInChI=1S/C19H16N4O3S/c1-25-14-8-6-13(7-9-14)17(24)11-27-19-22-21-18(26-19)10-23-12-20-15-4-2-3-5-16(15)23/h2-9,12H,10-11H2,1H3
InChIKeyCLSFRRNGXVOEMO-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.45
Rot. Bonds7

About 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 649098) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID649098
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIInChI=1S/C19H16N4O3S/c1-25-14-8-6-13(7-9-14)17(24)11-27-19-22-21-18(26-19)10-23-12-20-15-4-2-3-5-16(15)23/h2-9,12H,10-11H2,1H3
InChIKeyCLSFRRNGXVOEMO-UHFFFAOYSA-N
XLogP3.45
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 649098) is 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is CLSFRRNGXVOEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-25-14-8-6-13(7-9-14)17(24)11-27-19-22-21-18(26-19)10-23-12-20-15-4-2-3-5-16(15)23/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 380.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 649098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).