2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

C18H15F3N4O3S — CID 53136403

IUPAC2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)11-3-1-2-4-12(11)23-14(26)8-24-17(28)16-13(7-22-24)29-9-15(27)25(16)10-5-6-10/h1-4,7,10H,5-6,8-9H2,(H,23,26)
InChIKeyYWAYEXLHELACOC-UHFFFAOYSA-N
MW424.40 g/mol
LogP2.50
Rot. Bonds4

About 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 53136403) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID53136403
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)11-3-1-2-4-12(11)23-14(26)8-24-17(28)16-13(7-22-24)29-9-15(27)25(16)10-5-6-10/h1-4,7,10H,5-6,8-9H2,(H,23,26)
InChIKeyYWAYEXLHELACOC-UHFFFAOYSA-N
XLogP2.50
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2(3H)-yl)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 16031355
2-[3,5-dioxo-4-(prop-2-en-1-yl)-2H,3H,4H,5H,6H-pyridazino[4,5-b][1,4]thiazin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 49661750
2-(4-((2-amino-2-oxoethyl)thio)-5-chloro-6-oxopyridazin-1(6H)-yl)-N-(p-tolyl)acetamide
CID 49663699
2-(4-((2-amino-2-oxoethyl)thio)-5-chloro-6-oxopyridazin-1(6H)-yl)-N-(2-fluoro-4-methylphenyl)acetamide
CID 49663716
2-(4-cyclopropyl-3,5-dioxo-3,4-dihydro-2H-pyridazino[4,5-b][1,4]thiazin-6(5H)-yl)-N-(4-(trifluoromethyl)benzyl)acetamide
CID 52906062
2-{4-cyclopropyl-3,5-dioxo-2H,3H,4H,5H,6H-pyridazino[4,5-b][1,4]thiazin-6-yl}-N-(4-ethylphenyl)acetamide
CID 52906058
3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-6,7-dimethylquinoxalin-2(1H)-one
CID 49661743
2-{[5-chloro-6-oxo-1-({[4-(trifluoromethyl)phenyl]carbamoyl}methyl)-1,6-dihydropyridazin-4-yl]sulfanyl}-N-methylacetamide
CID 49663723
2-{4-methyl-3,5-dioxo-2H,3H,4H,5H,6H-pyridazino[4,5-b][1,4]thiazin-6-yl}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 52906052
2-Methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one
CID 50916357
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide
CID 24357702
N-ethyl-6-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-propylpyridazine-3-carboxamide
CID 31239954

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 53136403) is 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YWAYEXLHELACOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c19-18(20,21)11-3-1-2-4-12(11)23-14(26)8-24-17(28)16-13(7-22-24)29-9-15(27)25(16)10-5-6-10/h1-4,7,10H,5-6,8-9H2,(H,23,26).
What are the key properties of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 424.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53136403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).