3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole

C12H22N4O2S2 — CID 71991247

IUPAC3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
SMILESCCCS(=O)(=O)N1CCCN(c2nc(CC)ns2)CC1
InChIInChI=1S/C12H22N4O2S2/c1-3-10-20(17,18)16-7-5-6-15(8-9-16)12-13-11(4-2)14-19-12/h3-10H2,1-2H3
InChIKeyLANRVPGGCMFKIS-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.35
Rot. Bonds5

About 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole

3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole (PubChem CID 71991247) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
PubChem CID71991247
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
SMILESCCCS(=O)(=O)N1CCCN(c2nc(CC)ns2)CC1
InChIInChI=1S/C12H22N4O2S2/c1-3-10-20(17,18)16-7-5-6-15(8-9-16)12-13-11(4-2)14-19-12/h3-10H2,1-2H3
InChIKeyLANRVPGGCMFKIS-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methyl-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 71979076
3-Methyl-5-[4-(3-methylsulfonylpropyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 71924726
5-(4-Butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole
CID 71991249
3-Ethyl-5-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 71991573
3-Methyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
CID 75374151
3-Ethyl-5-(4-pentylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
CID 75376986
N-[3-(ethylsulfonylamino)propyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109525438
N-[3-(ethylsulfonylamino)propyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-methylpiperazine-1-carboximidamide
CID 109525439
N-[2-(ethylsulfonylamino)ethyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-methylpiperazine-1-carboximidamide
CID 109525701
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboximidamide
CID 109525721
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-methylpiperazine-1-carboximidamide
CID 109526111
N-ethyl-4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide
CID 109526399

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole (CID 71991247) is 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole is CCCS(=O)(=O)N1CCCN(c2nc(CC)ns2)CC1.
What is the InChIKey of 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
The InChIKey is LANRVPGGCMFKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-3-10-20(17,18)16-7-5-6-15(8-9-16)12-13-11(4-2)14-19-12/h3-10H2,1-2H3.
What are the key properties of 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole?
3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole has a molecular weight of 318.47 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-propylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 71991247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).