N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide

C19H19N7OS — CID 121355966

IUPACN-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(CCCNC(=O)c1csc(-c2ccccc2)n1)c1nccn2cnnc12
InChIInChI=1S/C19H19N7OS/c1-25(16-17-24-22-13-26(17)11-9-20-16)10-5-8-21-18(27)15-12-28-19(23-15)14-6-3-2-4-7-14/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,21,27)
InChIKeyNPEBWZQYODDPDC-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.50
Rot. Bonds7

About N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide

N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 121355966) has the molecular formula C19H19N7OS and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID121355966
Molecular FormulaC19H19N7OS
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC NameN-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCN(CCCNC(=O)c1csc(-c2ccccc2)n1)c1nccn2cnnc12
InChIInChI=1S/C19H19N7OS/c1-25(16-17-24-22-13-26(17)11-9-20-16)10-5-8-21-18(27)15-12-28-19(23-15)14-6-3-2-4-7-14/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,21,27)
InChIKeyNPEBWZQYODDPDC-UHFFFAOYSA-N
XLogP2.50
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 121355966) is N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide is CN(CCCNC(=O)c1csc(-c2ccccc2)n1)c1nccn2cnnc12.
What is the InChIKey of N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is NPEBWZQYODDPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7OS/c1-25(16-17-24-22-13-26(17)11-9-20-16)10-5-8-21-18(27)15-12-28-19(23-15)14-6-3-2-4-7-14/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,21,27).
What are the key properties of N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 393.48 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl([1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]propyl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 121355966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).