3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one

C15H22N4O3S — CID 90569112

IUPAC3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C15H22N4O3S/c20-14-3-2-13(16-17-14)15(21)19-4-1-9-23-11-12(19)10-18-5-7-22-8-6-18/h2-3,12H,1,4-11H2,(H,17,20)
InChIKeyKBIFVLIRFYBPIN-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.05
Rot. Bonds3

About 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one

3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one (PubChem CID 90569112) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one
PubChem CID90569112
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C15H22N4O3S/c20-14-3-2-13(16-17-14)15(21)19-4-1-9-23-11-12(19)10-18-5-7-22-8-6-18/h2-3,12H,1,4-11H2,(H,17,20)
InChIKeyKBIFVLIRFYBPIN-UHFFFAOYSA-N
XLogP0.05
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one 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 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one (CID 90569112) is 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one?
The InChIKey is KBIFVLIRFYBPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c20-14-3-2-13(16-17-14)15(21)19-4-1-9-23-11-12(19)10-18-5-7-22-8-6-18/h2-3,12H,1,4-11H2,(H,17,20).
What are the key properties of 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one?
3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one has a molecular weight of 338.43 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 90569112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).