N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide

C21H26FN3O5S — CID 51971400

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H26FN3O5S/c1-14(2)11-24(16-8-9-31(28,29)13-16)21(27)12-25-20(26)7-6-18(23-25)17-5-4-15(22)10-19(17)30-3/h4-7,10,14,16H,8-9,11-13H2,1-3H3/t16-/m0/s1
InChIKeyFQBNZSQPIBVLPJ-INIZCTEOSA-N
MW451.52 g/mol
LogP1.73
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 51971400) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID51971400
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H26FN3O5S/c1-14(2)11-24(16-8-9-31(28,29)13-16)21(27)12-25-20(26)7-6-18(23-25)17-5-4-15(22)10-19(17)30-3/h4-7,10,14,16H,8-9,11-13H2,1-3H3/t16-/m0/s1
InChIKeyFQBNZSQPIBVLPJ-INIZCTEOSA-N
XLogP1.73
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide (CID 51971400) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide is COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is FQBNZSQPIBVLPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-14(2)11-24(16-8-9-31(28,29)13-16)21(27)12-25-20(26)7-6-18(23-25)17-5-4-15(22)10-19(17)30-3/h4-7,10,14,16H,8-9,11-13H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 451.52 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 51971400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).