4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide

C20H20N4O4S — CID 22108324

IUPAC4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide
SMILESCOc1ccc(Cc2nnc(SC(C)C(=O)Nc3ccc(C(N)=O)cc3)o2)cc1
InChIInChI=1S/C20H20N4O4S/c1-12(19(26)22-15-7-5-14(6-8-15)18(21)25)29-20-24-23-17(28-20)11-13-3-9-16(27-2)10-4-13/h3-10,12H,11H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyCGXXHXNORGBYFQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.89
Rot. Bonds8

About 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide

4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide (PubChem CID 22108324) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide
PubChem CID22108324
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide
SMILESCOc1ccc(Cc2nnc(SC(C)C(=O)Nc3ccc(C(N)=O)cc3)o2)cc1
InChIInChI=1S/C20H20N4O4S/c1-12(19(26)22-15-7-5-14(6-8-15)18(21)25)29-20-24-23-17(28-20)11-13-3-9-16(27-2)10-4-13/h3-10,12H,11H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyCGXXHXNORGBYFQ-UHFFFAOYSA-N
XLogP2.89
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-((5-(3-Hydroxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1206453
Ethyl 4-({[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 6494320
N-(3-fluoro-2-methylphenyl)-2-({5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
CID 2295372
N-(4-methoxyphenyl)-2-({5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
CID 4033191
N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide (8c)
CID 122362928
N-(4-{2-[5-(4-Ethanesulfonylamino-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-2-methoxy-phenyl)-acetamide
CID 653071
2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 655507
N-(2-Methoxy-phenyl)-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 656273
N-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 779642
N-(3-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1071228
2-[(5-{[(4-Fluorophenyl)amino]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(methyloxy)phenyl]ethanone
CID 1164148
1-({[5-(4-Methoxybenzyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-4-phenylpiperazine
CID 1285137

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide?
The IUPAC name of 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide (CID 22108324) is 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide.
What is the SMILES notation for 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide?
The canonical SMILES for 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide is COc1ccc(Cc2nnc(SC(C)C(=O)Nc3ccc(C(N)=O)cc3)o2)cc1.
What is the InChIKey of 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide?
The InChIKey is CGXXHXNORGBYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12(19(26)22-15-7-5-14(6-8-15)18(21)25)29-20-24-23-17(28-20)11-13-3-9-16(27-2)10-4-13/h3-10,12H,11H2,1-2H3,(H2,21,25)(H,22,26).
What are the key properties of 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide?
4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide has a molecular weight of 412.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide is sourced from PubChem (CID 22108324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).