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

C22H21BrClFN4OS — CID 50765824

IUPAC2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(Cl)c1)C(c1ccc(Br)cc1)=N2
InChIInChI=1S/C22H21BrClFN4OS/c1-29-10-8-22(9-11-29)27-20(14-2-4-15(23)5-3-14)21(28-22)31-13-19(30)26-16-6-7-18(25)17(24)12-16/h2-7,12H,8-11,13H2,1H3,(H,26,30)
InChIKeyRDORWHBTXAVKIA-UHFFFAOYSA-N
MW523.86 g/mol
LogP5.24
Rot. Bonds4

About 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

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 (PubChem CID 50765824) has the molecular formula C22H21BrClFN4OS and a molecular weight of 523.86 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-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID50765824
Molecular FormulaC22H21BrClFN4OS
Molecular Weight523.86 g/mol
Exact Mass522.03
IUPAC Name2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(Cl)c1)C(c1ccc(Br)cc1)=N2
InChIInChI=1S/C22H21BrClFN4OS/c1-29-10-8-22(9-11-29)27-20(14-2-4-15(23)5-3-14)21(28-22)31-13-19(30)26-16-6-7-18(25)17(24)12-16/h2-7,12H,8-11,13H2,1H3,(H,26,30)
InChIKeyRDORWHBTXAVKIA-UHFFFAOYSA-N
XLogP5.24
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.86
LogP ≤ 55.24
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-(3-chloro-4-fluorophenyl)acetamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744657
2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 22428876
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428644
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428895
N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744689
2-[[2-(4-bromophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 46246985
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
N-(3-chloro-4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744559
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
2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50744695
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-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 50765896

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-(3-chloro-4-fluorophenyl)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-(3-chloro-4-fluorophenyl)acetamide (CID 50765824) is 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.
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-(3-chloro-4-fluorophenyl)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-(3-chloro-4-fluorophenyl)acetamide is CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(Cl)c1)C(c1ccc(Br)cc1)=N2.
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-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is RDORWHBTXAVKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClFN4OS/c1-29-10-8-22(9-11-29)27-20(14-2-4-15(23)5-3-14)21(28-22)31-13-19(30)26-16-6-7-18(25)17(24)12-16/h2-7,12H,8-11,13H2,1H3,(H,26,30).
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-(3-chloro-4-fluorophenyl)acetamide?
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 has a molecular weight of 523.86 g/mol, XLogP of 5.24, 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-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 50765824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).