3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C12H22N4O2S2 — CID 71991573

IUPAC3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(CCS(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H22N4O2S2/c1-3-11-13-12(19-14-11)16-6-4-5-15(7-8-16)9-10-20(2,17)18/h3-10H2,1-2H3
InChIKeyKLMLYBSVQGHOEL-UHFFFAOYSA-N
MW318.47 g/mol
LogP0.66
Rot. Bonds5

About 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 71991573) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID71991573
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(CCS(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H22N4O2S2/c1-3-11-13-12(19-14-11)16-6-4-5-15(7-8-16)9-10-20(2,17)18/h3-10H2,1-2H3
InChIKeyKLMLYBSVQGHOEL-UHFFFAOYSA-N
XLogP0.66
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 71991573) is 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCCN(CCS(C)(=O)=O)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is KLMLYBSVQGHOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-3-11-13-12(19-14-11)16-6-4-5-15(7-8-16)9-10-20(2,17)18/h3-10H2,1-2H3.
What are the key properties of 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 318.47 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71991573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).