4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide

C20H24FN5O2S — CID 29339470

IUPAC4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
SMILESCN1CCN(C(=O)CCCSc2ccc(NC(=O)c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C20H24FN5O2S/c1-25-10-12-26(13-11-25)19(27)3-2-14-29-18-9-8-17(23-24-18)22-20(28)15-4-6-16(21)7-5-15/h4-9H,2-3,10-14H2,1H3,(H,22,23,28)
InChIKeyMDWHKZFUJLPLGQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.51
Rot. Bonds7

About 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide

4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 29339470) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID29339470
Molecular FormulaC20H24FN5O2S
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC Name4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
SMILESCN1CCN(C(=O)CCCSc2ccc(NC(=O)c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C20H24FN5O2S/c1-25-10-12-26(13-11-25)19(27)3-2-14-29-18-9-8-17(23-24-18)22-20(28)15-4-6-16(21)7-5-15/h4-9H,2-3,10-14H2,1H3,(H,22,23,28)
InChIKeyMDWHKZFUJLPLGQ-UHFFFAOYSA-N
XLogP2.51
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide
CID 42173962
ethyl (3S)-1-[4-[6-(cyclopropanecarbonylamino)pyridazin-3-yl]sulfanylbutanoyl]piperidine-3-carboxylate
CID 42173441
4-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxobutanamide
CID 110615202
4-fluoro-N-[5-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123672364
5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 145139053
4-fluoro-N-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 55837955
N-[6-(4-acetamidoanilino)pyridazin-3-yl]-4-fluorobenzamide
CID 113049285
1-[4-(4-fluorobenzoyl)piperazin-1-yl]nonan-1-one
CID 78848555
4-fluoro-N-[3-(10-methyl-3,10-diazaspiro[5.6]dodecan-3-yl)-3-oxopropyl]benzamide
CID 56747786
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
4-tert-butyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964230
3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91068364

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide (CID 29339470) is 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide is CN1CCN(C(=O)CCCSc2ccc(NC(=O)c3ccc(F)cc3)nn2)CC1.
What is the InChIKey of 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is MDWHKZFUJLPLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c1-25-10-12-26(13-11-25)19(27)3-2-14-29-18-9-8-17(23-24-18)22-20(28)15-4-6-16(21)7-5-15/h4-9H,2-3,10-14H2,1H3,(H,22,23,28).
What are the key properties of 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 29339470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).