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

C13H24N4O2S2 — CID 71991249

IUPAC5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole
SMILESCCCCS(=O)(=O)N1CCCN(c2nc(CC)ns2)CC1
InChIInChI=1S/C13H24N4O2S2/c1-3-5-11-21(18,19)17-8-6-7-16(9-10-17)13-14-12(4-2)15-20-13/h3-11H2,1-2H3
InChIKeyRUOLQFUVLSJCLW-UHFFFAOYSA-N
MW332.50 g/mol
LogP1.74
Rot. Bonds6

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

5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole (PubChem CID 71991249) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole
PubChem CID71991249
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Name5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole
SMILESCCCCS(=O)(=O)N1CCCN(c2nc(CC)ns2)CC1
InChIInChI=1S/C13H24N4O2S2/c1-3-5-11-21(18,19)17-8-6-7-16(9-10-17)13-14-12(4-2)15-20-13/h3-11H2,1-2H3
InChIKeyRUOLQFUVLSJCLW-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole (CID 71991249) is 5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole is CCCCS(=O)(=O)N1CCCN(c2nc(CC)ns2)CC1.
What is the InChIKey of 5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole?
The InChIKey is RUOLQFUVLSJCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-3-5-11-21(18,19)17-8-6-7-16(9-10-17)13-14-12(4-2)15-20-13/h3-11H2,1-2H3.
What are the key properties of 5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole?
5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole has a molecular weight of 332.50 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 71991249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).