3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C20H21N3O4S — CID 41228441

IUPAC3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nnc(-c3cccc(SC(C)C)c3)o2)c1
InChIInChI=1S/C20H21N3O4S/c1-12(2)28-17-7-5-6-13(10-17)19-22-23-20(27-19)21-18(24)14-8-15(25-3)11-16(9-14)26-4/h5-12H,1-4H3,(H,21,23,24)
InChIKeyJHLZFCONANTTLM-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.51
Rot. Bonds7

About 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 41228441) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID41228441
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nnc(-c3cccc(SC(C)C)c3)o2)c1
InChIInChI=1S/C20H21N3O4S/c1-12(2)28-17-7-5-6-13(10-17)19-22-23-20(27-19)21-18(24)14-8-15(25-3)11-16(9-14)26-4/h5-12H,1-4H3,(H,21,23,24)
InChIKeyJHLZFCONANTTLM-UHFFFAOYSA-N
XLogP4.51
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 41147051
3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41146715
7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 41228877
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 41146905
N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41228458
N-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147646
N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 41228667
3,4-dimethoxy-N-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7577972
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,5-dimethoxybenzamide
CID 43976407
2-(4-methylphenyl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41228861
4-[butyl(methyl)sulfamoyl]-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41228640
N-[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 40957849

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 41228441) is 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2nnc(-c3cccc(SC(C)C)c3)o2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is JHLZFCONANTTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(2)28-17-7-5-6-13(10-17)19-22-23-20(27-19)21-18(24)14-8-15(25-3)11-16(9-14)26-4/h5-12H,1-4H3,(H,21,23,24).
What are the key properties of 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 399.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 41228441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).