N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide

C23H23FN4O2S — CID 20947803

IUPACN-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide
SMILESCc1nn(-c2ccccc2)c2c1N(CCCC(=O)NCc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C23H23FN4O2S/c1-16-22-23(28(26-16)19-6-3-2-4-7-19)31-15-21(30)27(22)13-5-8-20(29)25-14-17-9-11-18(24)12-10-17/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,25,29)
InChIKeyGVGXQMALMHVOME-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.86
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide

N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide (PubChem CID 20947803) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide
PubChem CID20947803
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide
SMILESCc1nn(-c2ccccc2)c2c1N(CCCC(=O)NCc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C23H23FN4O2S/c1-16-22-23(28(26-16)19-6-3-2-4-7-19)31-15-21(30)27(22)13-5-8-20(29)25-14-17-9-11-18(24)12-10-17/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,25,29)
InChIKeyGVGXQMALMHVOME-UHFFFAOYSA-N
XLogP3.86
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide (CID 20947803) is N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide is Cc1nn(-c2ccccc2)c2c1N(CCCC(=O)NCc1ccc(F)cc1)C(=O)CS2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide?
The InChIKey is GVGXQMALMHVOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-16-22-23(28(26-16)19-6-3-2-4-7-19)31-15-21(30)27(22)13-5-8-20(29)25-14-17-9-11-18(24)12-10-17/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,25,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide?
N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide has a molecular weight of 438.53 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide is sourced from PubChem (CID 20947803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).