N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide

C16H25N3O3S — CID 110204696

IUPACN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
SMILESCSCC[C@@H](CO)NC(=O)Cn1nc2c(cc1=O)CCCCC2
InChIInChI=1S/C16H25N3O3S/c1-23-8-7-13(11-20)17-15(21)10-19-16(22)9-12-5-3-2-4-6-14(12)18-19/h9,13,20H,2-8,10-11H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeySEYJCBOCWWEYIC-ZDUSSCGKSA-N
MW339.46 g/mol
LogP0.74
Rot. Bonds7

About N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide (PubChem CID 110204696) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
PubChem CID110204696
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
SMILESCSCC[C@@H](CO)NC(=O)Cn1nc2c(cc1=O)CCCCC2
InChIInChI=1S/C16H25N3O3S/c1-23-8-7-13(11-20)17-15(21)10-19-16(22)9-12-5-3-2-4-6-14(12)18-19/h9,13,20H,2-8,10-11H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeySEYJCBOCWWEYIC-ZDUSSCGKSA-N
XLogP0.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide 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 N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide (CID 110204696) is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide is CSCC[C@@H](CO)NC(=O)Cn1nc2c(cc1=O)CCCCC2.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?
The InChIKey is SEYJCBOCWWEYIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-23-8-7-13(11-20)17-15(21)10-19-16(22)9-12-5-3-2-4-6-14(12)18-19/h9,13,20H,2-8,10-11H2,1H3,(H,17,21)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide has a molecular weight of 339.46 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide is sourced from PubChem (CID 110204696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).