2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine

C21H19BrN4S — CID 177290839

IUPAC2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine
SMILESBrc1cnc2nc(/C=C/C=C/c3cc4c5c(c3)CCCN5CCC4)sc2n1
InChIInChI=1S/C21H19BrN4S/c22-17-13-23-20-21(24-17)27-18(25-20)8-2-1-5-14-11-15-6-3-9-26-10-4-7-16(12-14)19(15)26/h1-2,5,8,11-13H,3-4,6-7,9-10H2/b5-1+,8-2+
InChIKeyWLUDSJMGTHXXOJ-FBLJAGBRSA-N
MW439.38 g/mol
LogP5.27
Rot. Bonds3

About 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine

2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine (PubChem CID 177290839) has the molecular formula C21H19BrN4S and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine
PubChem CID177290839
Molecular FormulaC21H19BrN4S
Molecular Weight439.38 g/mol
Exact Mass438.05
IUPAC Name2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine
SMILESBrc1cnc2nc(/C=C/C=C/c3cc4c5c(c3)CCCN5CCC4)sc2n1
InChIInChI=1S/C21H19BrN4S/c22-17-13-23-20-21(24-17)27-18(25-20)8-2-1-5-14-11-15-6-3-9-26-10-4-7-16(12-14)19(15)26/h1-2,5,8,11-13H,3-4,6-7,9-10H2/b5-1+,8-2+
InChIKeyWLUDSJMGTHXXOJ-FBLJAGBRSA-N
XLogP5.27
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine?
The IUPAC name of 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine (CID 177290839) is 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine.
What is the SMILES notation for 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine?
The canonical SMILES for 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine is Brc1cnc2nc(/C=C/C=C/c3cc4c5c(c3)CCCN5CCC4)sc2n1.
What is the InChIKey of 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine?
The InChIKey is WLUDSJMGTHXXOJ-FBLJAGBRSA-N. The full InChI is InChI=1S/C21H19BrN4S/c22-17-13-23-20-21(24-17)27-18(25-20)8-2-1-5-14-11-15-6-3-9-26-10-4-7-16(12-14)19(15)26/h1-2,5,8,11-13H,3-4,6-7,9-10H2/b5-1+,8-2+.
What are the key properties of 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine?
2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine has a molecular weight of 439.38 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine is sourced from PubChem (CID 177290839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).