4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

C20H21N3O4S2 — CID 43974919

IUPAC4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(C(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-13(2)29(25,26)17-10-4-14(5-11-17)12-18-22-23-20(27-18)21-19(24)15-6-8-16(28-3)9-7-15/h4-11,13H,12H2,1-3H3,(H,21,23,24)
InChIKeyHWXLTBSYQVVHCS-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.82
Rot. Bonds7

About 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43974919) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID43974919
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(C(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-13(2)29(25,26)17-10-4-14(5-11-17)12-18-22-23-20(27-18)21-19(24)15-6-8-16(28-3)9-7-15/h4-11,13H,12H2,1-3H3,(H,21,23,24)
InChIKeyHWXLTBSYQVVHCS-UHFFFAOYSA-N
XLogP3.82
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(dipropylsulfamoyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974001
4-[butyl(methyl)sulfamoyl]-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974066
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 43973998
4-[butyl(ethyl)sulfamoyl]-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974882
4-[benzyl(methyl)sulfamoyl]-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974885
4-(diethylsulfamoyl)-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974528
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974020
3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974806
3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974102
3-phenoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974867
N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
CID 16917609
2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974901

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43974919) is 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is CSc1ccc(C(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is HWXLTBSYQVVHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-13(2)29(25,26)17-10-4-14(5-11-17)12-18-22-23-20(27-18)21-19(24)15-6-8-16(28-3)9-7-15/h4-11,13H,12H2,1-3H3,(H,21,23,24).
What are the key properties of 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 431.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43974919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).