N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C27H28N6O3S — CID 44625488

IUPACN-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NC1CC1)c1ccc(Nc2nc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)n3n2)cc1
InChIInChI=1S/C27H28N6O3S/c34-26(28-22-12-13-22)21-8-10-23(11-9-21)29-27-30-25-3-1-2-24(33(25)31-27)20-6-4-19(5-7-20)18-32-14-16-37(35,36)17-15-32/h1-11,22H,12-18H2,(H,28,34)(H,29,31)
InChIKeyITVPTHMMZXRDGJ-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.26
Rot. Bonds7

About N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 44625488) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID44625488
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC NameN-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NC1CC1)c1ccc(Nc2nc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)n3n2)cc1
InChIInChI=1S/C27H28N6O3S/c34-26(28-22-12-13-22)21-8-10-23(11-9-21)29-27-30-25-3-1-2-24(33(25)31-27)20-6-4-19(5-7-20)18-32-14-16-37(35,36)17-15-32/h1-11,22H,12-18H2,(H,28,34)(H,29,31)
InChIKeyITVPTHMMZXRDGJ-UHFFFAOYSA-N
XLogP3.26
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 44625488) is N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is O=C(NC1CC1)c1ccc(Nc2nc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)n3n2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is ITVPTHMMZXRDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c34-26(28-22-12-13-22)21-8-10-23(11-9-21)29-27-30-25-3-1-2-24(33(25)31-27)20-6-4-19(5-7-20)18-32-14-16-37(35,36)17-15-32/h1-11,22H,12-18H2,(H,28,34)(H,29,31).
What are the key properties of N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 516.63 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 44625488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).