[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone

C21H20N6O3S2 — CID 3240530

IUPAC[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12
InChIInChI=1S/C21H20N6O3S2/c28-20(27-13-12-26-17-6-2-1-4-15(17)22-21(26)27)14-8-10-25(11-9-14)32(29,30)18-7-3-5-16-19(18)24-31-23-16/h1-7,14H,8-13H2
InChIKeyGSSFOYNEDBNZSU-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.49
Rot. Bonds3

About [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone (PubChem CID 3240530) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone
PubChem CID3240530
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12
InChIInChI=1S/C21H20N6O3S2/c28-20(27-13-12-26-17-6-2-1-4-15(17)22-21(26)27)14-8-10-25(11-9-14)32(29,30)18-7-3-5-16-19(18)24-31-23-16/h1-7,14H,8-13H2
InChIKeyGSSFOYNEDBNZSU-UHFFFAOYSA-N
XLogP2.49
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone?
The IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone (CID 3240530) is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone is O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone?
The InChIKey is GSSFOYNEDBNZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c28-20(27-13-12-26-17-6-2-1-4-15(17)22-21(26)27)14-8-10-25(11-9-14)32(29,30)18-7-3-5-16-19(18)24-31-23-16/h1-7,14H,8-13H2.
What are the key properties of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone?
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone has a molecular weight of 468.56 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone is sourced from PubChem (CID 3240530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).