(E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile

C16H13N5O2S — CID 135686774

IUPAC(E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C16H13N5O2S/c1-9(18)11(6-17)14(22)8-24-16-21-20-15(23-16)12-7-19-13-5-3-2-4-10(12)13/h2-5,7,19H,8,18H2,1H3/b11-9+
InChIKeyANWGOPBJCMRRMM-PKNBQFBNSA-N
MW339.38 g/mol
LogP2.64
Rot. Bonds5

About (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile

(E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile (PubChem CID 135686774) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile
PubChem CID135686774
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name(E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIInChI=1S/C16H13N5O2S/c1-9(18)11(6-17)14(22)8-24-16-21-20-15(23-16)12-7-19-13-5-3-2-4-10(12)13/h2-5,7,19H,8,18H2,1H3/b11-9+
InChIKeyANWGOPBJCMRRMM-PKNBQFBNSA-N
XLogP2.64
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 858962
N-tert-butyl-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 858948
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 135869360
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 135569681
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2551426
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]-N-(4-methylphenyl)acetamide
CID 2636938
N-(tert-butylcarbamoyl)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2472345
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135710113
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135569671
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 135710119
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 137004697

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile (CID 135686774) is (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1.
What is the InChIKey of (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile?
The InChIKey is ANWGOPBJCMRRMM-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-9(18)11(6-17)14(22)8-24-16-21-20-15(23-16)12-7-19-13-5-3-2-4-10(12)13/h2-5,7,19H,8,18H2,1H3/b11-9+.
What are the key properties of (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile?
(E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 339.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 135686774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).