(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide

C22H28N4O3S — CID 92678948

IUPAC(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCCCN1CCOCC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C22H28N4O3S/c1-3-17(21(27)23-9-6-10-25-11-13-29-14-12-25)26-22(28)19-16-7-4-5-8-18(16)30-20(19)15(2)24-26/h4-5,7-8,17H,3,6,9-14H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyAEFSPJYKVTVTCU-KRWDZBQOSA-N
MW428.56 g/mol
LogP2.71
Rot. Bonds7

About (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide

(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 92678948) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID92678948
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCCCN1CCOCC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C22H28N4O3S/c1-3-17(21(27)23-9-6-10-25-11-13-29-14-12-25)26-22(28)19-16-7-4-5-8-18(16)30-20(19)15(2)24-26/h4-5,7-8,17H,3,6,9-14H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyAEFSPJYKVTVTCU-KRWDZBQOSA-N
XLogP2.71
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
CID 22514201
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 22513961
N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514077
(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92668394
N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514130
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514212
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 22514179
(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 98469782
N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514024
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53090847
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 53090890
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 20893743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide (CID 92678948) is (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide.
What is the SMILES notation for (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide is CC[C@@H](C(=O)NCCCN1CCOCC1)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is AEFSPJYKVTVTCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-3-17(21(27)23-9-6-10-25-11-13-29-14-12-25)26-22(28)19-16-7-4-5-8-18(16)30-20(19)15(2)24-26/h4-5,7-8,17H,3,6,9-14H2,1-2H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 428.56 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 92678948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).