N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C24H25N5O4S2 — CID 67481443

IUPACN-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1
InChIInChI=1S/C24H25N5O4S2/c1-34(30,31)21-10-6-19(7-11-21)22-3-2-12-29-23(22)26-24(27-29)25-20-8-4-18(5-9-20)17-28-13-15-35(32,33)16-14-28/h2-12H,13-17H2,1H3,(H,25,27)
InChIKeyVUPOSILMRHPRKX-UHFFFAOYSA-N
MW511.63 g/mol
LogP2.77
Rot. Bonds6

About N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 67481443) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID67481443
Molecular FormulaC24H25N5O4S2
Molecular Weight511.63 g/mol
Exact Mass511.13
IUPAC NameN-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1
InChIInChI=1S/C24H25N5O4S2/c1-34(30,31)21-10-6-19(7-11-21)22-3-2-12-29-23(22)26-24(27-29)25-20-8-4-18(5-9-20)17-28-13-15-35(32,33)16-14-28/h2-12H,13-17H2,1H3,(H,25,27)
InChIKeyVUPOSILMRHPRKX-UHFFFAOYSA-N
XLogP2.77
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[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 N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 67481443) is N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1.
What is the InChIKey of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is VUPOSILMRHPRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-34(30,31)21-10-6-19(7-11-21)22-3-2-12-29-23(22)26-24(27-29)25-20-8-4-18(5-9-20)17-28-13-15-35(32,33)16-14-28/h2-12H,13-17H2,1H3,(H,25,27).
What are the key properties of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 511.63 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 67481443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).