N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide

C20H17F3N4O3S — CID 140851899

IUPACN-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide
SMILESCc1cnc(C(NC(=O)c2ccccc2)c2nnc(C(F)(F)F)cc2OC2COC2)s1
InChIInChI=1S/C20H17F3N4O3S/c1-11-8-24-19(31-11)17(25-18(28)12-5-3-2-4-6-12)16-14(30-13-9-29-10-13)7-15(26-27-16)20(21,22)23/h2-8,13,17H,9-10H2,1H3,(H,25,28)
InChIKeyPQWRSDMJWSUJQM-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.56
Rot. Bonds6

About N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide

N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide (PubChem CID 140851899) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide
PubChem CID140851899
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC NameN-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide
SMILESCc1cnc(C(NC(=O)c2ccccc2)c2nnc(C(F)(F)F)cc2OC2COC2)s1
InChIInChI=1S/C20H17F3N4O3S/c1-11-8-24-19(31-11)17(25-18(28)12-5-3-2-4-6-12)16-14(30-13-9-29-10-13)7-15(26-27-16)20(21,22)23/h2-8,13,17H,9-10H2,1H3,(H,25,28)
InChIKeyPQWRSDMJWSUJQM-UHFFFAOYSA-N
XLogP3.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-methyl-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxy-N-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 172844316
2-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide
CID 140866666
3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 134327862
3-(5-methyl-1,3-thiazol-2-yl)-5-[[(3S)-oxolan-3-yl]methoxy]-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
CID 146501372
3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
CID 121397642
4-chloro-N-[1-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propyl]benzamide
CID 121318779
N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 155435154
3-(3-methylpyrazol-1-yl)-5-(oxetan-3-yloxy)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 162361563
2-[(3R,5R)-5-hydroxyoxolan-3-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 175201807
3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl]benzamide
CID 126790451
3-(5-methyl-1,3-thiazol-2-yl)-5-(oxan-4-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 146501376
3-[2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]ethoxy]benzoic acid
CID 103263529

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide?
The IUPAC name of N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide (CID 140851899) is N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide?
The canonical SMILES for N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide is Cc1cnc(C(NC(=O)c2ccccc2)c2nnc(C(F)(F)F)cc2OC2COC2)s1.
What is the InChIKey of N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide?
The InChIKey is PQWRSDMJWSUJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-11-8-24-19(31-11)17(25-18(28)12-5-3-2-4-6-12)16-14(30-13-9-29-10-13)7-15(26-27-16)20(21,22)23/h2-8,13,17H,9-10H2,1H3,(H,25,28).
What are the key properties of N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide?
N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide has a molecular weight of 450.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3-thiazol-2-yl)-[4-(oxetan-3-yloxy)-6-(trifluoromethyl)pyridazin-3-yl]methyl]benzamide is sourced from PubChem (CID 140851899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).