1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C18H21F3N6O2S — CID 122321521

IUPAC1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCNc1cc(N2CCOCC2)cnn1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N6O2S/c19-18(20,21)30-15-3-1-13(2-4-15)25-17(28)23-6-5-22-16-11-14(12-24-26-16)27-7-9-29-10-8-27/h1-4,11-12H,5-10H2,(H,22,26)(H2,23,25,28)
InChIKeyZPMNZWLUNUUUPR-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.16
Rot. Bonds7

About 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 122321521) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID122321521
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCNc1cc(N2CCOCC2)cnn1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N6O2S/c19-18(20,21)30-15-3-1-13(2-4-15)25-17(28)23-6-5-22-16-11-14(12-24-26-16)27-7-9-29-10-8-27/h1-4,11-12H,5-10H2,(H,22,26)(H2,23,25,28)
InChIKeyZPMNZWLUNUUUPR-UHFFFAOYSA-N
XLogP3.16
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-methylphenyl)-3-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]urea
CID 122321473
5-fluoro-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122321690
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]cyclobutanecarboxamide
CID 122321586
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide
CID 122321549
3-fluoro-4-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122321616
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354983
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-6-oxopyran-3-carboxamide
CID 122321526
1-(3-chloro-4-methylphenyl)-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354963
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-2-pyrazol-1-ylacetamide
CID 122321653
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-phenylbutanamide
CID 122321432
2-(2-chloro-6-fluorophenyl)-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122321685
1-(3-methoxyphenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122321061

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 122321521) is 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(NCCNc1cc(N2CCOCC2)cnn1)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is ZPMNZWLUNUUUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2S/c19-18(20,21)30-15-3-1-13(2-4-15)25-17(28)23-6-5-22-16-11-14(12-24-26-16)27-7-9-29-10-8-27/h1-4,11-12H,5-10H2,(H,22,26)(H2,23,25,28).
What are the key properties of 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 442.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 122321521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).