1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

C20H20N2O3S — CID 4783731

IUPAC1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C20H20N2O3S/c1-3-24-18-10-9-16(14(2)23)12-17(18)13-26-20-22-21-19(25-20)11-15-7-5-4-6-8-15/h4-10,12H,3,11,13H2,1-2H3
InChIKeyLCIKDMPTRAIUOA-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.55
Rot. Bonds8

About 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (PubChem CID 4783731) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
PubChem CID4783731
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C20H20N2O3S/c1-3-24-18-10-9-16(14(2)23)12-17(18)13-26-20-22-21-19(25-20)11-15-7-5-4-6-8-15/h4-10,12H,3,11,13H2,1-2H3
InChIKeyLCIKDMPTRAIUOA-UHFFFAOYSA-N
XLogP4.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173
1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 112776997
1-[3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 4823848
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2087960
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
1-[4-ethoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2663085
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
1-[4-ethoxy-3-[(2-methylquinazolin-4-yl)sulfanylmethyl]phenyl]ethanone
CID 7144829
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (CID 4783731) is 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The InChIKey is LCIKDMPTRAIUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-24-18-10-9-16(14(2)23)12-17(18)13-26-20-22-21-19(25-20)11-15-7-5-4-6-8-15/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone has a molecular weight of 368.46 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 4783731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).