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

C25H27N3O2S — CID 22514179

IUPAC2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C25H27N3O2S/c1-4-20(24(29)26-16(2)14-15-18-10-6-5-7-11-18)28-25(30)22-19-12-8-9-13-21(19)31-23(22)17(3)27-28/h5-13,16,20H,4,14-15H2,1-3H3,(H,26,29)
InChIKeyVDKUDQKNPRZPQN-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.01
Rot. Bonds7

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

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide (PubChem CID 22514179) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide.

Molecular Properties

Compound Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
PubChem CID22514179
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C25H27N3O2S/c1-4-20(24(29)26-16(2)14-15-18-10-6-5-7-11-18)28-25(30)22-19-12-8-9-13-21(19)31-23(22)17(3)27-28/h5-13,16,20H,4,14-15H2,1-3H3,(H,26,29)
InChIKeyVDKUDQKNPRZPQN-UHFFFAOYSA-N
XLogP5.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514024
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514212
N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514130
(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92668394
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
CID 22514201
(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678953
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 22514156
(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 92678948
N-(5-chloro-2-methoxyphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514176
(2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 92678927
N-(2-methoxyphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514073
N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514077

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide?
The IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide (CID 22514179) is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide.
What is the SMILES notation for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide?
The canonical SMILES for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide is CCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide?
The InChIKey is VDKUDQKNPRZPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-4-20(24(29)26-16(2)14-15-18-10-6-5-7-11-18)28-25(30)22-19-12-8-9-13-21(19)31-23(22)17(3)27-28/h5-13,16,20H,4,14-15H2,1-3H3,(H,26,29).
What are the key properties of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide?
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide has a molecular weight of 433.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide is sourced from PubChem (CID 22514179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).