2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C20H24N4O2S — CID 31123126

IUPAC2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)c3cc(C)[nH]c3C)o2)cc1
InChIInChI=1S/C20H24N4O2S/c1-5-24(6-2)16-9-7-15(8-10-16)19-22-23-20(26-19)27-12-18(25)17-11-13(3)21-14(17)4/h7-11,21H,5-6,12H2,1-4H3
InChIKeyIWLQTNYARAIUBI-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.50
Rot. Bonds8

About 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 31123126) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID31123126
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)c3cc(C)[nH]c3C)o2)cc1
InChIInChI=1S/C20H24N4O2S/c1-5-24(6-2)16-9-7-15(8-10-16)19-22-23-20(26-19)27-12-18(25)17-11-13(3)21-14(17)4/h7-11,21H,5-6,12H2,1-4H3
InChIKeyIWLQTNYARAIUBI-UHFFFAOYSA-N
XLogP4.50
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 31065717
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17467291
3-[3-[2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55373810
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 18197016
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 24597995
1-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7816154
1-(2-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861626
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1172913
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide
CID 1374137
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 39968508

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 31123126) is 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is CCN(CC)c1ccc(-c2nnc(SCC(=O)c3cc(C)[nH]c3C)o2)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is IWLQTNYARAIUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-5-24(6-2)16-9-7-15(8-10-16)19-22-23-20(26-19)27-12-18(25)17-11-13(3)21-14(17)4/h7-11,21H,5-6,12H2,1-4H3.
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 384.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 31123126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).