4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol

C21H21F2N5O4S — CID 135125373

IUPAC4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol
SMILESCN1C(N)=NC(C)(c2cc(C=C(F)c3cnc(OCC#CCO)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H21F2N5O4S/c1-21(13-33(30,31)28(2)20(24)27-21)15-9-14(5-6-16(15)22)10-17(23)18-11-26-19(12-25-18)32-8-4-3-7-29/h5-6,9-12,29H,7-8,13H2,1-2H3,(H2,24,27)
InChIKeyWJBMCSABCOVYDH-UHFFFAOYSA-N
MW477.49 g/mol
LogP1.26
Rot. Bonds5

About 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol

4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol (PubChem CID 135125373) has the molecular formula C21H21F2N5O4S and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol.

Molecular Properties

Compound Name4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol
PubChem CID135125373
Molecular FormulaC21H21F2N5O4S
Molecular Weight477.49 g/mol
Exact Mass477.13
IUPAC Name4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol
SMILESCN1C(N)=NC(C)(c2cc(C=C(F)c3cnc(OCC#CCO)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H21F2N5O4S/c1-21(13-33(30,31)28(2)20(24)27-21)15-9-14(5-6-16(15)22)10-17(23)18-11-26-19(12-25-18)32-8-4-3-7-29/h5-6,9-12,29H,7-8,13H2,1-2H3,(H2,24,27)
InChIKeyWJBMCSABCOVYDH-UHFFFAOYSA-N
XLogP1.26
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol?
The IUPAC name of 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol (CID 135125373) is 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol.
What is the SMILES notation for 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol?
The canonical SMILES for 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol is CN1C(N)=NC(C)(c2cc(C=C(F)c3cnc(OCC#CCO)cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol?
The InChIKey is WJBMCSABCOVYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O4S/c1-21(13-33(30,31)28(2)20(24)27-21)15-9-14(5-6-16(15)22)10-17(23)18-11-26-19(12-25-18)32-8-4-3-7-29/h5-6,9-12,29H,7-8,13H2,1-2H3,(H2,24,27).
What are the key properties of 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol?
4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol has a molecular weight of 477.49 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol is sourced from PubChem (CID 135125373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).