N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide

C24H26N8O3S — CID 135262406

IUPACN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide
SMILESO=C(NCCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2ccccn2)nn2cccc12
InChIInChI=1S/C24H26N8O3S/c33-24(27-9-4-11-31-13-15-36(34,35)16-14-31)18-17-25-10-7-19(18)28-23-21-6-3-12-32(21)30-22(29-23)20-5-1-2-8-26-20/h1-3,5-8,10,12,17H,4,9,11,13-16H2,(H,27,33)(H,25,28,29,30)
InChIKeyDSFIORXGHSMYPI-UHFFFAOYSA-N
MW506.59 g/mol
LogP1.78
Rot. Bonds8

About N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide

N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 135262406) has the molecular formula C24H26N8O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide
PubChem CID135262406
Molecular FormulaC24H26N8O3S
Molecular Weight506.59 g/mol
Exact Mass506.18
IUPAC NameN-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide
SMILESO=C(NCCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2ccccn2)nn2cccc12
InChIInChI=1S/C24H26N8O3S/c33-24(27-9-4-11-31-13-15-36(34,35)16-14-31)18-17-25-10-7-19(18)28-23-21-6-3-12-32(21)30-22(29-23)20-5-1-2-8-26-20/h1-3,5-8,10,12,17H,4,9,11,13-16H2,(H,27,33)(H,25,28,29,30)
InChIKeyDSFIORXGHSMYPI-UHFFFAOYSA-N
XLogP1.78
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide (CID 135262406) is N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide is O=C(NCCCN1CCS(=O)(=O)CC1)c1cnccc1Nc1nc(-c2ccccn2)nn2cccc12.
What is the InChIKey of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide?
The InChIKey is DSFIORXGHSMYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3S/c33-24(27-9-4-11-31-13-15-36(34,35)16-14-31)18-17-25-10-7-19(18)28-23-21-6-3-12-32(21)30-22(29-23)20-5-1-2-8-26-20/h1-3,5-8,10,12,17H,4,9,11,13-16H2,(H,27,33)(H,25,28,29,30).
What are the key properties of N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide?
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 506.59 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-4-[(2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 135262406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).