[6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone

C12H18N4OS — CID 62177814

IUPAC[6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone
SMILESCCNc1ccc(C(=O)N2CCCSCC2)nn1
InChIInChI=1S/C12H18N4OS/c1-2-13-11-5-4-10(14-15-11)12(17)16-6-3-8-18-9-7-16/h4-5H,2-3,6-9H2,1H3,(H,13,15)
InChIKeyVOKOPLLOCYBPQH-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.49
Rot. Bonds3

About [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone

[6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 62177814) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone
PubChem CID62177814
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name[6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone
SMILESCCNc1ccc(C(=O)N2CCCSCC2)nn1
InChIInChI=1S/C12H18N4OS/c1-2-13-11-5-4-10(14-15-11)12(17)16-6-3-8-18-9-7-16/h4-5H,2-3,6-9H2,1H3,(H,13,15)
InChIKeyVOKOPLLOCYBPQH-UHFFFAOYSA-N
XLogP1.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone (CID 62177814) is [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone is CCNc1ccc(C(=O)N2CCCSCC2)nn1.
What is the InChIKey of [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is VOKOPLLOCYBPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-2-13-11-5-4-10(14-15-11)12(17)16-6-3-8-18-9-7-16/h4-5H,2-3,6-9H2,1H3,(H,13,15).
What are the key properties of [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone?
[6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 266.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 62177814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).