N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide

C20H21N3O4S — CID 41147051

IUPACN-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
SMILESCOc1cc(OC)cc(-c2nnc(NC(=O)c3cccc(SC(C)C)c3)o2)c1
InChIInChI=1S/C20H21N3O4S/c1-12(2)28-17-7-5-6-13(10-17)18(24)21-20-23-22-19(27-20)14-8-15(25-3)11-16(9-14)26-4/h5-12H,1-4H3,(H,21,23,24)
InChIKeyKMUYZPVJUOZVEQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.51
Rot. Bonds7

About N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide

N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide (PubChem CID 41147051) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
PubChem CID41147051
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
SMILESCOc1cc(OC)cc(-c2nnc(NC(=O)c3cccc(SC(C)C)c3)o2)c1
InChIInChI=1S/C20H21N3O4S/c1-12(2)28-17-7-5-6-13(10-17)18(24)21-20-23-22-19(27-20)14-8-15(25-3)11-16(9-14)26-4/h5-12H,1-4H3,(H,21,23,24)
InChIKeyKMUYZPVJUOZVEQ-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

3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41228441
3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41146715
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 41146905
N-[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 40957849
N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 90602930
N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 41228667
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043315
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(dimethylamino)benzamide
CID 3251865
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylbenzamide
CID 43976786
7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 41228877
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959645
N-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147646

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide (CID 41147051) is N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide is COc1cc(OC)cc(-c2nnc(NC(=O)c3cccc(SC(C)C)c3)o2)c1.
What is the InChIKey of N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide?
The InChIKey is KMUYZPVJUOZVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(2)28-17-7-5-6-13(10-17)18(24)21-20-23-22-19(27-20)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 N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide?
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide 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 N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 41147051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).