3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one

C26H31BrN2OS — CID 174349224

IUPAC3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2S)c(CBr)c1
InChIInChI=1S/C26H31BrN2OS/c1-2-3-11-24-28-26(14-7-4-8-15-26)25(30)29(24)18-19-12-13-21(20(16-19)17-27)22-9-5-6-10-23(22)31/h5-6,9-10,12-13,16,31H,2-4,7-8,11,14-15,17-18H2,1H3
InChIKeyAUYSWOZYEHMJPD-UHFFFAOYSA-N
MW499.52 g/mol
LogP7.17
Rot. Bonds7

About 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one

3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one (PubChem CID 174349224) has the molecular formula C26H31BrN2OS and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one
PubChem CID174349224
Molecular FormulaC26H31BrN2OS
Molecular Weight499.52 g/mol
Exact Mass498.13
IUPAC Name3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2S)c(CBr)c1
InChIInChI=1S/C26H31BrN2OS/c1-2-3-11-24-28-26(14-7-4-8-15-26)25(30)29(24)18-19-12-13-21(20(16-19)17-27)22-9-5-6-10-23(22)31/h5-6,9-10,12-13,16,31H,2-4,7-8,11,14-15,17-18H2,1H3
InChIKeyAUYSWOZYEHMJPD-UHFFFAOYSA-N
XLogP7.17
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one (CID 174349224) is 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2S)c(CBr)c1.
What is the InChIKey of 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one?
The InChIKey is AUYSWOZYEHMJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2OS/c1-2-3-11-24-28-26(14-7-4-8-15-26)25(30)29(24)18-19-12-13-21(20(16-19)17-27)22-9-5-6-10-23(22)31/h5-6,9-10,12-13,16,31H,2-4,7-8,11,14-15,17-18H2,1H3.
What are the key properties of 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one?
3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one has a molecular weight of 499.52 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 174349224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).