1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane

C12H20N4O2S — CID 165435361

IUPAC1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane
SMILESCc1cnc(C)c(N2CCCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H20N4O2S/c1-10-9-13-11(2)12(14-10)15-5-4-6-16(8-7-15)19(3,17)18/h9H,4-8H2,1-3H3
InChIKeyLTKYQIOMEUUFFT-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.57
Rot. Bonds2

About 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane

1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane (PubChem CID 165435361) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane
PubChem CID165435361
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane
SMILESCc1cnc(C)c(N2CCCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H20N4O2S/c1-10-9-13-11(2)12(14-10)15-5-4-6-16(8-7-15)19(3,17)18/h9H,4-8H2,1-3H3
InChIKeyLTKYQIOMEUUFFT-UHFFFAOYSA-N
XLogP0.57
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane (CID 165435361) is 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane is Cc1cnc(C)c(N2CCCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane?
The InChIKey is LTKYQIOMEUUFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-10-9-13-11(2)12(14-10)15-5-4-6-16(8-7-15)19(3,17)18/h9H,4-8H2,1-3H3.
What are the key properties of 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane?
1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane has a molecular weight of 284.38 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 165435361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).