N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide

C19H21FN4O3S — CID 53136524

IUPACN-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
SMILESCC(C)CN1C(=O)CSc2cnn(CC(=O)NCc3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C19H21FN4O3S/c1-12(2)9-23-17(26)11-28-15-8-22-24(19(27)18(15)23)10-16(25)21-7-13-3-5-14(20)6-4-13/h3-6,8,12H,7,9-11H2,1-2H3,(H,21,25)
InChIKeyPJHRNXKWUQQFRM-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.79
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide (PubChem CID 53136524) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
PubChem CID53136524
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
SMILESCC(C)CN1C(=O)CSc2cnn(CC(=O)NCc3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C19H21FN4O3S/c1-12(2)9-23-17(26)11-28-15-8-22-24(19(27)18(15)23)10-16(25)21-7-13-3-5-14(20)6-4-13/h3-6,8,12H,7,9-11H2,1-2H3,(H,21,25)
InChIKeyPJHRNXKWUQQFRM-UHFFFAOYSA-N
XLogP1.79
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
CID 53136512
N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
CID 53136499
2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-propan-2-ylacetamide
CID 53136295
2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(2-methylphenyl)acetamide
CID 53136385
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
2-(4-chloroindazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 22510045
N-(4-chlorophenyl)-2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
CID 53136288
2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 16670206
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 78810663
N-(2,5-dimethoxyphenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
CID 53136379
2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide
CID 20892150

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide (CID 53136524) is N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide is CC(C)CN1C(=O)CSc2cnn(CC(=O)NCc3ccc(F)cc3)c(=O)c21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
The InChIKey is PJHRNXKWUQQFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-12(2)9-23-17(26)11-28-15-8-22-24(19(27)18(15)23)10-16(25)21-7-13-3-5-14(20)6-4-13/h3-6,8,12H,7,9-11H2,1-2H3,(H,21,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide has a molecular weight of 404.47 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide is sourced from PubChem (CID 53136524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).