3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile

C24H25N5OS — CID 68841353

IUPAC3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCNCCOc3nsnc3Cc3ccccc3)c2c1
InChIInChI=1S/C24H25N5OS/c25-16-19-9-10-22-21(14-19)20(17-27-22)8-4-5-11-26-12-13-30-24-23(28-31-29-24)15-18-6-2-1-3-7-18/h1-3,6-7,9-10,14,17,26-27H,4-5,8,11-13,15H2
InChIKeyHSSBRFIAQWVIMV-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.47
Rot. Bonds11

About 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile

3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile (PubChem CID 68841353) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile
PubChem CID68841353
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCNCCOc3nsnc3Cc3ccccc3)c2c1
InChIInChI=1S/C24H25N5OS/c25-16-19-9-10-22-21(14-19)20(17-27-22)8-4-5-11-26-12-13-30-24-23(28-31-29-24)15-18-6-2-1-3-7-18/h1-3,6-7,9-10,14,17,26-27H,4-5,8,11-13,15H2
InChIKeyHSSBRFIAQWVIMV-UHFFFAOYSA-N
XLogP4.47
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile (CID 68841353) is 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCNCCOc3nsnc3Cc3ccccc3)c2c1.
What is the InChIKey of 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile?
The InChIKey is HSSBRFIAQWVIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c25-16-19-9-10-22-21(14-19)20(17-27-22)8-4-5-11-26-12-13-30-24-23(28-31-29-24)15-18-6-2-1-3-7-18/h1-3,6-7,9-10,14,17,26-27H,4-5,8,11-13,15H2.
What are the key properties of 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile?
3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile has a molecular weight of 431.57 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]ethylamino]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 68841353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).