1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one

C8H10N4O2S — CID 62046931

IUPAC1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cnsn2)CCN1
InChIInChI=1S/C8H10N4O2S/c13-7-1-3-12(4-2-9-7)8(14)6-5-10-15-11-6/h5H,1-4H2,(H,9,13)
InChIKeyKNSXDAJVGSDXCF-UHFFFAOYSA-N
MW226.26 g/mol
LogP-0.50
Rot. Bonds1

About 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one

1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 62046931) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID62046931
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cnsn2)CCN1
InChIInChI=1S/C8H10N4O2S/c13-7-1-3-12(4-2-9-7)8(14)6-5-10-15-11-6/h5H,1-4H2,(H,9,13)
InChIKeyKNSXDAJVGSDXCF-UHFFFAOYSA-N
XLogP-0.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

piperazin-1-yl(1,2,5-thiadiazol-3-yl)methanone
CID 43522513
1-(pyrazine-2-carbonyl)-1,4-diazepan-5-one
CID 62046605
1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 62045064
(3,4-dihydroxypyrrolidin-1-yl)-(1,2,5-thiadiazol-3-yl)methanone
CID 106671257
1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 63003991
1-[2-(ethylamino)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one
CID 136516092
1-[5-(propylamino)pyridine-2-carbonyl]-1,4-diazepan-5-one
CID 104641244
1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one
CID 56887587
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-(4-amino-1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 63004263
1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 62317121
1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
CID 62045249

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one (CID 62046931) is 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cnsn2)CCN1.
What is the InChIKey of 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is KNSXDAJVGSDXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c13-7-1-3-12(4-2-9-7)8(14)6-5-10-15-11-6/h5H,1-4H2,(H,9,13).
What are the key properties of 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one?
1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 226.26 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62046931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).