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

C9H13N5O2S — CID 62245600

IUPAC1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione
SMILESNNc1snnc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C9H13N5O2S/c10-11-9-6(12-13-17-9)5-14-7(15)3-1-2-4-8(14)16/h11H,1-5,10H2
InChIKeyGSHYJDBPMUHXBN-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.25
Rot. Bonds3

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

1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione (PubChem CID 62245600) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione
PubChem CID62245600
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione
SMILESNNc1snnc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C9H13N5O2S/c10-11-9-6(12-13-17-9)5-14-7(15)3-1-2-4-8(14)16/h11H,1-5,10H2
InChIKeyGSHYJDBPMUHXBN-UHFFFAOYSA-N
XLogP0.25
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione?
The IUPAC name of 1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione (CID 62245600) is 1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione?
The canonical SMILES for 1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione is NNc1snnc1CN1C(=O)CCCCC1=O.
What is the InChIKey of 1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione?
The InChIKey is GSHYJDBPMUHXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c10-11-9-6(12-13-17-9)5-14-7(15)3-1-2-4-8(14)16/h11H,1-5,10H2.
What are the key properties of 1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione?
1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione has a molecular weight of 255.30 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydrazinylthiadiazol-4-yl)methyl]azepane-2,7-dione is sourced from PubChem (CID 62245600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).