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

C21H23N3O2S2 — CID 16838897

IUPACN-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2nnc(CCSc3ccccc3)o2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-15(2)28-18-10-8-16(9-11-18)14-19(25)22-21-24-23-20(26-21)12-13-27-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,22,24,25)
InChIKeyXLLHPXFVVVZQEF-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.09
Rot. Bonds9

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

N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 16838897) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID16838897
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)Nc2nnc(CCSc3ccccc3)o2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-15(2)28-18-10-8-16(9-11-18)14-19(25)22-21-24-23-20(26-21)12-13-27-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,22,24,25)
InChIKeyXLLHPXFVVVZQEF-UHFFFAOYSA-N
XLogP5.09
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 44921707
2-(4-chlorophenyl)-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974736
3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974667
2-(4-propan-2-ylsulfanylphenyl)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 16838827
2-(4-ethylsulfonylphenyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 44921547
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 43974113
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-4-phenylsulfanylbutanamide
CID 16917444
2-(4-methylphenyl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41228861
4-(benzenesulfonyl)-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]butanamide
CID 44921689
(E)-3-phenyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 44921575
2-phenylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974901
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-ylsulfanylbenzamide
CID 43973311

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 16838897) is N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)Nc2nnc(CCSc3ccccc3)o2)cc1.
What is the InChIKey of N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is XLLHPXFVVVZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-15(2)28-18-10-8-16(9-11-18)14-19(25)22-21-24-23-20(26-21)12-13-27-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,22,24,25).
What are the key properties of N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 413.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 16838897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).