2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C23H25BrN4OS — CID 50765896

IUPAC2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C23H25BrN4OS/c1-16-5-3-4-6-19(16)25-20(29)15-30-22-21(17-7-9-18(24)10-8-17)26-23(27-22)11-13-28(2)14-12-23/h3-10H,11-15H2,1-2H3,(H,25,29)
InChIKeyXMIAJOWHDBTZOL-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.75
Rot. Bonds4

About 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 50765896) has the molecular formula C23H25BrN4OS and a molecular weight of 485.45 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID50765896
Molecular FormulaC23H25BrN4OS
Molecular Weight485.45 g/mol
Exact Mass484.09
IUPAC Name2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C23H25BrN4OS/c1-16-5-3-4-6-19(16)25-20(29)15-30-22-21(17-7-9-18(24)10-8-17)26-23(27-22)11-13-28(2)14-12-23/h3-10H,11-15H2,1-2H3,(H,25,29)
InChIKeyXMIAJOWHDBTZOL-UHFFFAOYSA-N
XLogP4.75
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 50744497
N-(2-fluorophenyl)-2-[(8-methyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 50744637
2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50765824
N-(2,5-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744667
2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50744501
N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 165399403
2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 50744668
2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 50744661
N-(4-bromophenyl)-2-[(2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428706
2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 22428848
N-(2-methylphenyl)-2-[(2-thiophen-2-yl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
CID 50801004
N-(2,6-dimethylphenyl)-2-[(2-phenyl-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl)sulfanyl]acetamide
CID 53490550

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 50765896) is 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is XMIAJOWHDBTZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4OS/c1-16-5-3-4-6-19(16)25-20(29)15-30-22-21(17-7-9-18(24)10-8-17)26-23(27-22)11-13-28(2)14-12-23/h3-10H,11-15H2,1-2H3,(H,25,29).
What are the key properties of 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 485.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 50765896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).