2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C21H19FN4O2S — CID 1241652

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccc(F)cc4)o3)cc2c1C
InChIInChI=1S/C21H19FN4O2S/c1-12-13(2)24-18-8-5-15(9-17(12)18)20-25-26-21(28-20)29-11-19(27)23-10-14-3-6-16(22)7-4-14/h3-9,24H,10-11H2,1-2H3,(H,23,27)
InChIKeyCYCMPHIUHWWFIG-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.38
Rot. Bonds6

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 1241652) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID1241652
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccc(F)cc4)o3)cc2c1C
InChIInChI=1S/C21H19FN4O2S/c1-12-13(2)24-18-8-5-15(9-17(12)18)20-25-26-21(28-20)29-11-19(27)23-10-14-3-6-16(22)7-4-14/h3-9,24H,10-11H2,1-2H3,(H,23,27)
InChIKeyCYCMPHIUHWWFIG-UHFFFAOYSA-N
XLogP4.38
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N,N-Diethyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858944
N-tert-Butyl-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 858948
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 5201155
1-(2-Ethyl-piperidin-1-yl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 644615
2-[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 645810
1-(2,6-Dimethyl-piperidin-1-yl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 649105
2-[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(2-methyl-piperidin-1-yl)-ethanone
CID 649370
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[5-(2,3-dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 650148
N-Benzyl-N-(4-fluoro-phenyl)-2-[5-(1H-indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 652416
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 652560
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 654896
2-[5-(2,3-Dimethyl-1H-indol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(3,4-dimethyl-phenyl)-ethanone
CID 1374145

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 1241652) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCc4ccc(F)cc4)o3)cc2c1C.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is CYCMPHIUHWWFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-12-13(2)24-18-8-5-15(9-17(12)18)20-25-26-21(28-20)29-11-19(27)23-10-14-3-6-16(22)7-4-14/h3-9,24H,10-11H2,1-2H3,(H,23,27).
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 410.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 1241652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).