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

C25H28N6O4S2 — CID 67481430

IUPACN-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(-c2cccn3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1)S(C)(=O)=O
InChIInChI=1S/C25H28N6O4S2/c1-29(36(2,32)33)22-11-7-20(8-12-22)23-4-3-13-31-24(23)27-25(28-31)26-21-9-5-19(6-10-21)18-30-14-16-37(34,35)17-15-30/h3-13H,14-18H2,1-2H3,(H,26,28)
InChIKeyFOMSLMYHRMDFKJ-UHFFFAOYSA-N
MW540.67 g/mol
LogP2.77
Rot. Bonds7

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

N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 67481430) has the molecular formula C25H28N6O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID67481430
Molecular FormulaC25H28N6O4S2
Molecular Weight540.67 g/mol
Exact Mass540.16
IUPAC NameN-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(-c2cccn3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1)S(C)(=O)=O
InChIInChI=1S/C25H28N6O4S2/c1-29(36(2,32)33)22-11-7-20(8-12-22)23-4-3-13-31-24(23)27-25(28-31)26-21-9-5-19(6-10-21)18-30-14-16-37(34,35)17-15-30/h3-13H,14-18H2,1-2H3,(H,26,28)
InChIKeyFOMSLMYHRMDFKJ-UHFFFAOYSA-N
XLogP2.77
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide (CID 67481430) is N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide is CN(c1ccc(-c2cccn3nc(Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)nc23)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is FOMSLMYHRMDFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S2/c1-29(36(2,32)33)22-11-7-20(8-12-22)23-4-3-13-31-24(23)27-25(28-31)26-21-9-5-19(6-10-21)18-30-14-16-37(34,35)17-15-30/h3-13H,14-18H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide?
N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 540.67 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 67481430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).