(4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone

C20H19N5OS — CID 23303078

IUPAC(4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone
SMILESO=C(c1nsc2nc3ccccc3n12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H19N5OS/c26-19(18-22-27-20-21-16-8-4-5-9-17(16)25(18)20)24-12-10-23(11-13-24)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyVGFCEBZPDAUCCI-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.90
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone

(4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone (PubChem CID 23303078) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone
PubChem CID23303078
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone
SMILESO=C(c1nsc2nc3ccccc3n12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H19N5OS/c26-19(18-22-27-20-21-16-8-4-5-9-17(16)25(18)20)24-12-10-23(11-13-24)14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyVGFCEBZPDAUCCI-UHFFFAOYSA-N
XLogP2.90
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone (CID 23303078) is (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone is O=C(c1nsc2nc3ccccc3n12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone?
The InChIKey is VGFCEBZPDAUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c26-19(18-22-27-20-21-16-8-4-5-9-17(16)25(18)20)24-12-10-23(11-13-24)14-15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone?
(4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone has a molecular weight of 377.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-([1,2,4]thiadiazolo[4,5-a]benzimidazol-1-yl)methanone is sourced from PubChem (CID 23303078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).