2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide

C22H21FN4O3S — CID 58447908

IUPAC2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc(N2CCS(=O)(=O)CC2)nc1)Nc1ccc(-c2cccc(F)c2)nc1
InChIInChI=1S/C22H21FN4O3S/c23-18-3-1-2-17(13-18)20-6-5-19(15-24-20)26-22(28)12-16-4-7-21(25-14-16)27-8-10-31(29,30)11-9-27/h1-7,13-15H,8-12H2,(H,26,28)
InChIKeyXTYAESBNCVEPMV-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.70
Rot. Bonds5

About 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide

2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide (PubChem CID 58447908) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide
PubChem CID58447908
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc(N2CCS(=O)(=O)CC2)nc1)Nc1ccc(-c2cccc(F)c2)nc1
InChIInChI=1S/C22H21FN4O3S/c23-18-3-1-2-17(13-18)20-6-5-19(15-24-20)26-22(28)12-16-4-7-21(25-14-16)27-8-10-31(29,30)11-9-27/h1-7,13-15H,8-12H2,(H,26,28)
InChIKeyXTYAESBNCVEPMV-UHFFFAOYSA-N
XLogP2.70
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide (CID 58447908) is 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide is O=C(Cc1ccc(N2CCS(=O)(=O)CC2)nc1)Nc1ccc(-c2cccc(F)c2)nc1.
What is the InChIKey of 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide?
The InChIKey is XTYAESBNCVEPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-18-3-1-2-17(13-18)20-6-5-19(15-24-20)26-22(28)12-16-4-7-21(25-14-16)27-8-10-31(29,30)11-9-27/h1-7,13-15H,8-12H2,(H,26,28).
What are the key properties of 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide?
2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide has a molecular weight of 440.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-N-[6-(3-fluorophenyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 58447908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).