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

C20H25N3O2S — CID 22514279

IUPACN-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCc1nn(CCCC(=O)NCCC(C)C)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C20H25N3O2S/c1-13(2)10-11-21-17(24)9-6-12-23-20(25)18-15-7-4-5-8-16(15)26-19(18)14(3)22-23/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,24)
InChIKeyDICMBJPBWFKDJC-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.86
Rot. Bonds7

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

N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 22514279) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
PubChem CID22514279
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCc1nn(CCCC(=O)NCCC(C)C)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C20H25N3O2S/c1-13(2)10-11-21-17(24)9-6-12-23-20(25)18-15-7-4-5-8-16(15)26-19(18)14(3)22-23/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,24)
InChIKeyDICMBJPBWFKDJC-UHFFFAOYSA-N
XLogP3.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514299
4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide
CID 22514290
N-methyl-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 6623728
N-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514307
N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678971
ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate
CID 20887980
4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 22514228
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678966
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 22513961
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 22514217
3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide
CID 46279408
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 92678898

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The IUPAC name of N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 22514279) is N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.
What is the SMILES notation for N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The canonical SMILES for N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is Cc1nn(CCCC(=O)NCCC(C)C)c(=O)c2c1sc1ccccc12.
What is the InChIKey of N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The InChIKey is DICMBJPBWFKDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13(2)10-11-21-17(24)9-6-12-23-20(25)18-15-7-4-5-8-16(15)26-19(18)14(3)22-23/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,24).
What are the key properties of N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 371.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 22514279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).