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

C20H21N3O4S2 — CID 43974901

IUPAC2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCC(C)S(=O)(=O)c1ccc(Cc2nnc(NC(=O)CSc3ccccc3)o2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-14(2)29(25,26)17-10-8-15(9-11-17)12-19-22-23-20(27-19)21-18(24)13-28-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,21,23,24)
InChIKeyNDPGXWWBFYVZFM-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.57
Rot. Bonds8

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

2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 43974901) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID43974901
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
SMILESCC(C)S(=O)(=O)c1ccc(Cc2nnc(NC(=O)CSc3ccccc3)o2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-14(2)29(25,26)17-10-8-15(9-11-17)12-19-22-23-20(27-19)21-18(24)13-28-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,21,23,24)
InChIKeyNDPGXWWBFYVZFM-UHFFFAOYSA-N
XLogP3.57
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974941
2-phenyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974889
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974931
N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 43974762
4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974919
2-(3-methoxyphenyl)-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43975016
3-phenoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974867
4-[benzyl(methyl)sulfamoyl]-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974885
3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide
CID 43974843
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-4-phenylsulfanylbutanamide
CID 16917444
3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974806
2-(4-ethylsulfonylphenyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 44921547

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide (CID 43974901) is 2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for 2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for 2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is CC(C)S(=O)(=O)c1ccc(Cc2nnc(NC(=O)CSc3ccccc3)o2)cc1.
What is the InChIKey of 2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is NDPGXWWBFYVZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-14(2)29(25,26)17-10-8-15(9-11-17)12-19-22-23-20(27-19)21-18(24)13-28-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,21,23,24).
What are the key properties of 2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide?
2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 43974901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).