5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole

C12H18N4O2S2 — CID 53151786

IUPAC5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1nn2c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1
InChIInChI=1S/C12H18N4O2S2/c1-9-11(16-12(13-9)19-10(2)14-16)20(17,18)15-7-5-3-4-6-8-15/h3-8H2,1-2H3
InChIKeyZVKYBXLUGAVPFE-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.97
Rot. Bonds2

About 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole

5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 53151786) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID53151786
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1nn2c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1
InChIInChI=1S/C12H18N4O2S2/c1-9-11(16-12(13-9)19-10(2)14-16)20(17,18)15-7-5-3-4-6-8-15/h3-8H2,1-2H3
InChIKeyZVKYBXLUGAVPFE-UHFFFAOYSA-N
XLogP1.97
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole (CID 53151786) is 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole is Cc1nn2c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is ZVKYBXLUGAVPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-9-11(16-12(13-9)19-10(2)14-16)20(17,18)15-7-5-3-4-6-8-15/h3-8H2,1-2H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 314.44 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 53151786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).