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

C24H25N3O2S — CID 22514290

IUPAC4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide
SMILESCc1nn(CCCC(=O)NCC(C)c2ccccc2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C24H25N3O2S/c1-16(18-9-4-3-5-10-18)15-25-21(28)13-8-14-27-24(29)22-19-11-6-7-12-20(19)30-23(22)17(2)26-27/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,25,28)
InChIKeyKBROVQQLSLGJDH-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.62
Rot. Bonds7

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

4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide (PubChem CID 22514290) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide.

Molecular Properties

Compound Name4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide
PubChem CID22514290
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide
SMILESCc1nn(CCCC(=O)NCC(C)c2ccccc2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C24H25N3O2S/c1-16(18-9-4-3-5-10-18)15-25-21(28)13-8-14-27-24(29)22-19-11-6-7-12-20(19)30-23(22)17(2)26-27/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,25,28)
InChIKeyKBROVQQLSLGJDH-UHFFFAOYSA-N
XLogP4.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514279
N-methyl-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 6623728
N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514299
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-[3-(N-ethyl-3-methylanilino)propyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514307
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678966
3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 95990682
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 22514217
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 22513961
N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514024

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide?
The IUPAC name of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide (CID 22514290) is 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide.
What is the SMILES notation for 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide?
The canonical SMILES for 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide is Cc1nn(CCCC(=O)NCC(C)c2ccccc2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide?
The InChIKey is KBROVQQLSLGJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-16(18-9-4-3-5-10-18)15-25-21(28)13-8-14-27-24(29)22-19-11-6-7-12-20(19)30-23(22)17(2)26-27/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,25,28).
What are the key properties of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide?
4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide has a molecular weight of 419.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide is sourced from PubChem (CID 22514290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).