4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide

C20H19FN4O2S2 — CID 42173962

IUPAC4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccc(F)cc2)nn1)NCc1cccs1
InChIInChI=1S/C20H19FN4O2S2/c21-15-7-5-14(6-8-15)20(27)23-17-9-10-19(25-24-17)29-12-2-4-18(26)22-13-16-3-1-11-28-16/h1,3,5-11H,2,4,12-13H2,(H,22,26)(H,23,24,27)
InChIKeySCNFZNPNEPOVSG-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.12
Rot. Bonds9

About 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide

4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 42173962) has the molecular formula C20H19FN4O2S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID42173962
Molecular FormulaC20H19FN4O2S2
Molecular Weight430.53 g/mol
Exact Mass430.09
IUPAC Name4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccc(F)cc2)nn1)NCc1cccs1
InChIInChI=1S/C20H19FN4O2S2/c21-15-7-5-14(6-8-15)20(27)23-17-9-10-19(25-24-17)29-12-2-4-18(26)22-13-16-3-1-11-28-16/h1,3,5-11H,2,4,12-13H2,(H,22,26)(H,23,24,27)
InChIKeySCNFZNPNEPOVSG-UHFFFAOYSA-N
XLogP4.12
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
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-(4-methylpiperazin-1-yl)-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
CID 29339470
2-(6-acetamidopyridazin-3-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 42139030
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-thiophen-2-ylbutanamide
CID 112793501
N-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]benzamide
CID 39769052
N-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
CID 42139322
N-[(4-fluorophenyl)methyl]-5-thiophen-2-ylpentanamide
CID 110297704
2-[bis(4-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 39044875
3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 162572054
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2555289
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 29213758
2-[4-(4-fluorobenzoyl)phenoxy]-N-(thiophen-2-ylmethyl)acetamide
CID 2427182
4-(6-acetamidopyridazin-3-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 42173132

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide (CID 42173962) is 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide is O=C(CCCSc1ccc(NC(=O)c2ccc(F)cc2)nn1)NCc1cccs1.
What is the InChIKey of 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is SCNFZNPNEPOVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S2/c21-15-7-5-14(6-8-15)20(27)23-17-9-10-19(25-24-17)29-12-2-4-18(26)22-13-16-3-1-11-28-16/h1,3,5-11H,2,4,12-13H2,(H,22,26)(H,23,24,27).
What are the key properties of 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide?
4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 430.53 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 42173962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).