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

C18H21N3O2S — CID 22514024

IUPACN-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCCC(C)NC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C18H21N3O2S/c1-5-10(2)19-17(22)12(4)21-18(23)15-13-8-6-7-9-14(13)24-16(15)11(3)20-21/h6-10,12H,5H2,1-4H3,(H,19,22)
InChIKeyNMIZRZOUPNJMMH-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.40
Rot. Bonds4

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

N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide (PubChem CID 22514024) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
PubChem CID22514024
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCCC(C)NC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C18H21N3O2S/c1-5-10(2)19-17(22)12(4)21-18(23)15-13-8-6-7-9-14(13)24-16(15)11(3)20-21/h6-10,12H,5H2,1-4H3,(H,19,22)
InChIKeyNMIZRZOUPNJMMH-UHFFFAOYSA-N
XLogP3.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 22514179
(2S)-N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 92678926
(2S)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 92678927
N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514077
(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-(2-methoxyphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514073
ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate
CID 92703851
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 22514052
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
(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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The IUPAC name of N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide (CID 22514024) is N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.
What is the SMILES notation for N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The canonical SMILES for N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is CCC(C)NC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The InChIKey is NMIZRZOUPNJMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-5-10(2)19-17(22)12(4)21-18(23)15-13-8-6-7-9-14(13)24-16(15)11(3)20-21/h6-10,12H,5H2,1-4H3,(H,19,22).
What are the key properties of N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide has a molecular weight of 343.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is sourced from PubChem (CID 22514024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).