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

C21H20N4O2S — CID 2636954

IUPAC2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)NCCCc1ccccc1
InChIInChI=1S/C21H20N4O2S/c26-19(22-12-6-9-15-7-2-1-3-8-15)14-28-21-25-24-20(27-21)17-13-23-18-11-5-4-10-16(17)18/h1-5,7-8,10-11,13,23H,6,9,12,14H2,(H,22,26)
InChIKeyCLPHWBGWVGOVGU-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.06
Rot. Bonds8

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

2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 2636954) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
PubChem CID2636954
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)NCCCc1ccccc1
InChIInChI=1S/C21H20N4O2S/c26-19(22-12-6-9-15-7-2-1-3-8-15)14-28-21-25-24-20(27-21)17-13-23-18-11-5-4-10-16(17)18/h1-5,7-8,10-11,13,23H,6,9,12,14H2,(H,22,26)
InChIKeyCLPHWBGWVGOVGU-UHFFFAOYSA-N
XLogP4.06
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2636234
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 858962
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135599287
N-tert-butyl-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 858948
N-(3-ethoxypropylcarbamoyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4823178
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2551426
2-benzylsulfanyl-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 858959
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2636938
N-(4-chlorophenyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4814655
N-(3,5-dichlorophenyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2348049
N-(tert-butylcarbamoyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2472345
N-(2,3-dimethylphenyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135763691

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (CID 2636954) is 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)NCCCc1ccccc1.
What is the InChIKey of 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The InChIKey is CLPHWBGWVGOVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-19(22-12-6-9-15-7-2-1-3-8-15)14-28-21-25-24-20(27-21)17-13-23-18-11-5-4-10-16(17)18/h1-5,7-8,10-11,13,23H,6,9,12,14H2,(H,22,26).
What are the key properties of 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 2636954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).