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

C19H20ClFN4O3S — CID 53136536

IUPACN-[(3-chloro-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)c(Cl)c3)c(=O)c21
InChIInChI=1S/C19H20ClFN4O3S/c1-11(2)8-24-17(27)10-29-15-7-23-25(19(28)18(15)24)9-16(26)22-6-12-3-4-14(21)13(20)5-12/h3-5,7,11H,6,8-10H2,1-2H3,(H,22,26)
InChIKeyGLYYOFGQYOANJZ-UHFFFAOYSA-N
MW438.91 g/mol
LogP2.45
Rot. Bonds6

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

N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide (PubChem CID 53136536) has the molecular formula C19H20ClFN4O3S and a molecular weight of 438.91 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
PubChem CID53136536
Molecular FormulaC19H20ClFN4O3S
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC NameN-[(3-chloro-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)c(Cl)c3)c(=O)c21
InChIInChI=1S/C19H20ClFN4O3S/c1-11(2)8-24-17(27)10-29-15-7-23-25(19(28)18(15)24)9-16(26)22-6-12-3-4-14(21)13(20)5-12/h3-5,7,11H,6,8-10H2,1-2H3,(H,22,26)
InChIKeyGLYYOFGQYOANJZ-UHFFFAOYSA-N
XLogP2.45
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide (CID 53136536) is N-[(3-chloro-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-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
The canonical SMILES for N-[(3-chloro-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)c(Cl)c3)c(=O)c21.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
The InChIKey is GLYYOFGQYOANJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3S/c1-11(2)8-24-17(27)10-29-15-7-23-25(19(28)18(15)24)9-16(26)22-6-12-3-4-14(21)13(20)5-12/h3-5,7,11H,6,8-10H2,1-2H3,(H,22,26).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide has a molecular weight of 438.91 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide is sourced from PubChem (CID 53136536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).