3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C23H24N6S — CID 11775354

IUPAC3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nsnc45)CC3)c2c1
InChIInChI=1S/C23H24N6S/c24-15-17-7-8-20-19(14-17)18(16-25-20)4-1-2-9-28-10-12-29(13-11-28)22-6-3-5-21-23(22)27-30-26-21/h3,5-8,14,16,25H,1-2,4,9-13H2
InChIKeyWNFZGOUONAMKNP-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.19
Rot. Bonds6

About 3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 11775354) has the molecular formula C23H24N6S and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID11775354
Molecular FormulaC23H24N6S
Molecular Weight416.55 g/mol
Exact Mass416.18
IUPAC Name3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nsnc45)CC3)c2c1
InChIInChI=1S/C23H24N6S/c24-15-17-7-8-20-19(14-17)18(16-25-20)4-1-2-9-28-10-12-29(13-11-28)22-6-3-5-21-23(22)27-30-26-21/h3,5-8,14,16,25H,1-2,4,9-13H2
InChIKeyWNFZGOUONAMKNP-UHFFFAOYSA-N
XLogP4.19
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
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-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 11775354) is 3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nsnc45)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is WNFZGOUONAMKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6S/c24-15-17-7-8-20-19(14-17)18(16-25-20)4-1-2-9-28-10-12-29(13-11-28)22-6-3-5-21-23(22)27-30-26-21/h3,5-8,14,16,25H,1-2,4,9-13H2.
What are the key properties of 3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 416.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,1,3-benzothiadiazol-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11775354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).