3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

C20H17N5O2S — CID 135556617

IUPAC3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C20H17N5O2S/c26-19-22-16-8-3-4-9-17(16)25(19)10-5-11-28-20-24-23-18(27-20)14-12-21-15-7-2-1-6-13(14)15/h1-4,6-9,12,21H,5,10-11H2,(H,22,26)
InChIKeyBERBMPCLQPZXCO-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.04
Rot. Bonds6

About 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 135556617) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
PubChem CID135556617
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C20H17N5O2S/c26-19-22-16-8-3-4-9-17(16)25(19)10-5-11-28-20-24-23-18(27-20)14-12-21-15-7-2-1-6-13(14)15/h1-4,6-9,12,21H,5,10-11H2,(H,22,26)
InChIKeyBERBMPCLQPZXCO-UHFFFAOYSA-N
XLogP4.04
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 2686063
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 858962
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-(3-phenylpropyl)acetamide
CID 2636954
2-(1H-indol-3-yl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 4821152
N-tert-butyl-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 858948
N-butyl-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2636234
2-(1H-indol-3-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 858951
2-(1H-indol-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 135623350
N-(9-ethylcarbazol-3-yl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2349516
3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 16541537
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 135710119

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (CID 135556617) is 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSc1nnc(-c2c[nH]c3ccccc23)o1.
What is the InChIKey of 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The InChIKey is BERBMPCLQPZXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c26-19-22-16-8-3-4-9-17(16)25(19)10-5-11-28-20-24-23-18(27-20)14-12-21-15-7-2-1-6-13(14)15/h1-4,6-9,12,21H,5,10-11H2,(H,22,26).
What are the key properties of 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 391.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 135556617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).