1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione

C12H18N4O2S — CID 55044913

IUPAC1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione
SMILESCCCNc1snnc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C12H18N4O2S/c1-2-7-13-12-9(14-15-19-12)8-16-10(17)5-3-4-6-11(16)18/h13H,2-8H2,1H3
InChIKeyKCIUZBSKRHGVOZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.79
Rot. Bonds5

About 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione

1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione (PubChem CID 55044913) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione
PubChem CID55044913
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione
SMILESCCCNc1snnc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C12H18N4O2S/c1-2-7-13-12-9(14-15-19-12)8-16-10(17)5-3-4-6-11(16)18/h13H,2-8H2,1H3
InChIKeyKCIUZBSKRHGVOZ-UHFFFAOYSA-N
XLogP1.79
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione?
The IUPAC name of 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione (CID 55044913) is 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione?
The canonical SMILES for 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione is CCCNc1snnc1CN1C(=O)CCCCC1=O.
What is the InChIKey of 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione?
The InChIKey is KCIUZBSKRHGVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-2-7-13-12-9(14-15-19-12)8-16-10(17)5-3-4-6-11(16)18/h13H,2-8H2,1H3.
What are the key properties of 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione?
1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione has a molecular weight of 282.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(propylamino)thiadiazol-4-yl]methyl]azepane-2,7-dione is sourced from PubChem (CID 55044913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).