N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C25H23N5O2S — CID 24598003

IUPACN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)o2)c1
InChIInChI=1S/C25H23N5O2S/c1-15-10-16(2)12-19(11-15)24-28-29-25(32-24)33-14-22(31)27-23-21(13-26)17(3)18(4)30(23)20-8-6-5-7-9-20/h5-12H,14H2,1-4H3,(H,27,31)
InChIKeyJXPZEQJLVISYQY-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.36
Rot. Bonds6

About N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 24598003) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID24598003
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)o2)c1
InChIInChI=1S/C25H23N5O2S/c1-15-10-16(2)12-19(11-15)24-28-29-25(32-24)33-14-22(31)27-23-21(13-26)17(3)18(4)30(23)20-8-6-5-7-9-20/h5-12H,14H2,1-4H3,(H,27,31)
InChIKeyJXPZEQJLVISYQY-UHFFFAOYSA-N
XLogP5.36
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16597976
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 55640162
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24584884
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24521356
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24521788
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16592423
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 25333138
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 112815792
N-(2-chlorophenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562337
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16599531
N-[4-(cyanomethyl)phenyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8858650
N-(2-cyanophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2443236

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 24598003) is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)o2)c1.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is JXPZEQJLVISYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-15-10-16(2)12-19(11-15)24-28-29-25(32-24)33-14-22(31)27-23-21(13-26)17(3)18(4)30(23)20-8-6-5-7-9-20/h5-12H,14H2,1-4H3,(H,27,31).
What are the key properties of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 24598003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).