N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide

C22H21FN4O3S — CID 56598622

IUPACN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide
SMILESO=C(NCc1ccc(N2CCS(=O)(=O)CC2)nc1)c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C22H21FN4O3S/c23-19-3-1-2-17(12-19)18-5-6-20(24-15-18)22(28)26-14-16-4-7-21(25-13-16)27-8-10-31(29,30)11-9-27/h1-7,12-13,15H,8-11,14H2,(H,26,28)
InChIKeySBQMBLHMRUVPOL-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.45
Rot. Bonds5

About N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide

N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide (PubChem CID 56598622) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide
PubChem CID56598622
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide
SMILESO=C(NCc1ccc(N2CCS(=O)(=O)CC2)nc1)c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C22H21FN4O3S/c23-19-3-1-2-17(12-19)18-5-6-20(24-15-18)22(28)26-14-16-4-7-21(25-13-16)27-8-10-31(29,30)11-9-27/h1-7,12-13,15H,8-11,14H2,(H,26,28)
InChIKeySBQMBLHMRUVPOL-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide?
The IUPAC name of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide (CID 56598622) is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide is O=C(NCc1ccc(N2CCS(=O)(=O)CC2)nc1)c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide?
The InChIKey is SBQMBLHMRUVPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-19-3-1-2-17(12-19)18-5-6-20(24-15-18)22(28)26-14-16-4-7-21(25-13-16)27-8-10-31(29,30)11-9-27/h1-7,12-13,15H,8-11,14H2,(H,26,28).
What are the key properties of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide?
N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-5-(3-fluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 56598622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).