N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C18H20F3N5O2S — CID 142295007

IUPACN-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESNNC(=S)CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C18H20F3N5O2S/c19-18(20,21)28-14-6-3-4-12(10-14)11-16(27)23-15-9-8-13(25-26-15)5-1-2-7-17(29)24-22/h3-4,6,8-10H,1-2,5,7,11,22H2,(H,24,29)(H,23,26,27)
InChIKeyXPAATGZTYWYZEE-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.06
Rot. Bonds9

About N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 142295007) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID142295007
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC NameN-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESNNC(=S)CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C18H20F3N5O2S/c19-18(20,21)28-14-6-3-4-12(10-14)11-16(27)23-15-9-8-13(25-26-15)5-1-2-7-17(29)24-22/h3-4,6,8-10H,1-2,5,7,11,22H2,(H,24,29)(H,23,26,27)
InChIKeyXPAATGZTYWYZEE-UHFFFAOYSA-N
XLogP3.06
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 157093782
N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 74982835
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-hydrazinylidene-N-[3-hydroxy-2-(hydroxymethyl)propyl]-3-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butylimino]propanamide
CID 174047458
2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate
CID 118622171
2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide
CID 147214018
(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
CID 160802423
2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 166971998
N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 166654366
(2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118898292
N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 146627174
(2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
CID 118622135

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 142295007) is N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is NNC(=S)CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1.
What is the InChIKey of N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is XPAATGZTYWYZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2S/c19-18(20,21)28-14-6-3-4-12(10-14)11-16(27)23-15-9-8-13(25-26-15)5-1-2-7-17(29)24-22/h3-4,6,8-10H,1-2,5,7,11,22H2,(H,24,29)(H,23,26,27).
What are the key properties of N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 427.45 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 142295007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).