4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide

C19H18FN5O3S — CID 42173997

IUPAC4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
SMILESCc1cc(NC(=O)CCCSc2ccc(NC(=O)c3ccc(F)cc3)nn2)no1
InChIInChI=1S/C19H18FN5O3S/c1-12-11-16(25-28-12)21-17(26)3-2-10-29-18-9-8-15(23-24-18)22-19(27)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,25,26)(H,22,23,27)
InChIKeyMDTVKZGIHNUMLU-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.68
Rot. Bonds8

About 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide

4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 42173997) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID42173997
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
SMILESCc1cc(NC(=O)CCCSc2ccc(NC(=O)c3ccc(F)cc3)nn2)no1
InChIInChI=1S/C19H18FN5O3S/c1-12-11-16(25-28-12)21-17(26)3-2-10-29-18-9-8-15(23-24-18)22-19(27)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,25,26)(H,22,23,27)
InChIKeyMDTVKZGIHNUMLU-UHFFFAOYSA-N
XLogP3.68
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide (CID 42173997) is 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide is Cc1cc(NC(=O)CCCSc2ccc(NC(=O)c3ccc(F)cc3)nn2)no1.
What is the InChIKey of 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is MDTVKZGIHNUMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-12-11-16(25-28-12)21-17(26)3-2-10-29-18-9-8-15(23-24-18)22-19(27)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,25,26)(H,22,23,27).
What are the key properties of 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 415.45 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 42173997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).