2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole

C22H22ClN3OS — CID 122190785

IUPAC2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1cc2ccccc2n1CCCCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H22ClN3OS/c1-2-19-15-17-7-3-4-8-20(17)26(19)13-5-6-14-28-22-25-24-21(27-22)16-9-11-18(23)12-10-16/h3-4,7-12,15H,2,5-6,13-14H2,1H3
InChIKeyNODGIESWWFJNHV-UHFFFAOYSA-N
MW411.96 g/mol
LogP6.48
Rot. Bonds8

About 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole (PubChem CID 122190785) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole
PubChem CID122190785
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1cc2ccccc2n1CCCCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H22ClN3OS/c1-2-19-15-17-7-3-4-8-20(17)26(19)13-5-6-14-28-22-25-24-21(27-22)16-9-11-18(23)12-10-16/h3-4,7-12,15H,2,5-6,13-14H2,1H3
InChIKeyNODGIESWWFJNHV-UHFFFAOYSA-N
XLogP6.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-Chloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-1H-indole
CID 858965
N-(9-ethyl-9H-carbazol-3-yl)-2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 1819939
2-{[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(9-ethyl-9H-carbazol-3-yl)acetamide
CID 1819941
N-(9-ethyl-9H-carbazol-3-yl)-2-{[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 1819942
N-(9-ethyl-9H-carbazol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1819943
2-(1,3-Benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 2563737
2-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 2593530
2-{[5-(3-Chlorophenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-1-(2-methyl-2,3-dihydro-1H-indol-1-YL)ethan-1-one
CID 16015993
2-(4-Chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole
CID 122190784
9-({[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 1283422
2-[[5-[2-(4-chlorophenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide
CID 2593526
9-{[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-2,3,4,9-tetrahydro-1H-carbazole
CID 1390051

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole (CID 122190785) is 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole is CCc1cc2ccccc2n1CCCCSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is NODGIESWWFJNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-2-19-15-17-7-3-4-8-20(17)26(19)13-5-6-14-28-22-25-24-21(27-22)16-9-11-18(23)12-10-16/h3-4,7-12,15H,2,5-6,13-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 411.96 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-(2-ethylindol-1-yl)butylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122190785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).