8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene

C17H19N3OS — CID 162659627

IUPAC8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene
SMILESc1ccc(CN2CCC3(CC2)N=C(c2cccs2)NO3)cc1
InChIInChI=1S/C17H19N3OS/c1-2-5-14(6-3-1)13-20-10-8-17(9-11-20)18-16(19-21-17)15-7-4-12-22-15/h1-7,12H,8-11,13H2,(H,18,19)
InChIKeyRQTUOUMTHPFJMV-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.02
Rot. Bonds3

About 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene

8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene (PubChem CID 162659627) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene
PubChem CID162659627
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene
SMILESc1ccc(CN2CCC3(CC2)N=C(c2cccs2)NO3)cc1
InChIInChI=1S/C17H19N3OS/c1-2-5-14(6-3-1)13-20-10-8-17(9-11-20)18-16(19-21-17)15-7-4-12-22-15/h1-7,12H,8-11,13H2,(H,18,19)
InChIKeyRQTUOUMTHPFJMV-UHFFFAOYSA-N
XLogP3.02
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene?
The IUPAC name of 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene (CID 162659627) is 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene?
The canonical SMILES for 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene is c1ccc(CN2CCC3(CC2)N=C(c2cccs2)NO3)cc1.
What is the InChIKey of 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene?
The InChIKey is RQTUOUMTHPFJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-2-5-14(6-3-1)13-20-10-8-17(9-11-20)18-16(19-21-17)15-7-4-12-22-15/h1-7,12H,8-11,13H2,(H,18,19).
What are the key properties of 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene?
8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene has a molecular weight of 313.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-thiophen-2-yl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 162659627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).