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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Related Compounds

8-benzyl-3-(4-fluorophenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene
CID 162674490
2-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 120907224
4-benzyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372231
1-benzyl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 59628497
5-[3-(4-benzylpiperazin-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55409511
N-[(1-benzyl-4-chloropiperidin-4-yl)methyl]aniline
CID 827171
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-N-methyl-4-(1,3-thiazol-2-yl)piperidin-4-amine
CID 61331116
1-benzyl-4-(3-methoxyphenyl)-4-(4-thiophen-2-ylphenyl)piperidine
CID 22729934
2-benzyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 2824517
2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
CID 166316518
7-benzyl-2,7-diazaspiro[3.5]nonane;dihydrochloride
CID 67386428

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).