5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C28H33N7O2S — CID 68779470

IUPAC5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2cccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)cc5)n4n3)c2)CC1
InChIInChI=1S/C28H33N7O2S/c1-32-12-14-34(15-13-32)25-5-2-4-24(20-25)29-28-30-27-7-3-6-26(35(27)31-28)23-10-8-22(9-11-23)21-33-16-18-38(36,37)19-17-33/h2-11,20H,12-19,21H2,1H3,(H,29,31)
InChIKeyNPELBSOBEYYYKY-UHFFFAOYSA-N
MW531.69 g/mol
LogP3.12
Rot. Bonds6

About 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 68779470) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID68779470
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC Name5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2cccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)cc5)n4n3)c2)CC1
InChIInChI=1S/C28H33N7O2S/c1-32-12-14-34(15-13-32)25-5-2-4-24(20-25)29-28-30-27-7-3-6-26(35(27)31-28)23-10-8-22(9-11-23)21-33-16-18-38(36,37)19-17-33/h2-11,20H,12-19,21H2,1H3,(H,29,31)
InChIKeyNPELBSOBEYYYKY-UHFFFAOYSA-N
XLogP3.12
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 68779470) is 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CN1CCN(c2cccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)cc5)n4n3)c2)CC1.
What is the InChIKey of 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is NPELBSOBEYYYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-32-12-14-34(15-13-32)25-5-2-4-24(20-25)29-28-30-27-7-3-6-26(35(27)31-28)23-10-8-22(9-11-23)21-33-16-18-38(36,37)19-17-33/h2-11,20H,12-19,21H2,1H3,(H,29,31).
What are the key properties of 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 531.69 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 68779470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).