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

C23H22BrClFN3OS — CID 22428876

IUPAC2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(Cl)c1)C(c1ccc(Br)cc1)=N2
InChIInChI=1S/C23H22BrClFN3OS/c1-14-8-10-23(11-9-14)28-21(15-2-4-16(24)5-3-15)22(29-23)31-13-20(30)27-17-6-7-19(26)18(25)12-17/h2-7,12,14H,8-11,13H2,1H3,(H,27,30)
InChIKeyMLJQVJXLMGZSKH-UHFFFAOYSA-N
MW522.87 g/mol
LogP6.72
Rot. Bonds4

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

2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 22428876) has the molecular formula C23H22BrClFN3OS and a molecular weight of 522.87 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[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-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID22428876
Molecular FormulaC23H22BrClFN3OS
Molecular Weight522.87 g/mol
Exact Mass521.03
IUPAC Name2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(Cl)c1)C(c1ccc(Br)cc1)=N2
InChIInChI=1S/C23H22BrClFN3OS/c1-14-8-10-23(11-9-14)28-21(15-2-4-16(24)5-3-15)22(29-23)31-13-20(30)27-17-6-7-19(26)18(25)12-17/h2-7,12,14H,8-11,13H2,1H3,(H,27,30)
InChIKeyMLJQVJXLMGZSKH-UHFFFAOYSA-N
XLogP6.72
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.87
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-(4-bromophenyl)-2-[[2-(3,4-dichlorophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 46246982
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-(3,4-dichlorophenyl)-2-[[2-(3,4-dichlorophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 46246989
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-dichlorophenyl)-2-[(8-methyl-2-phenyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 22428667
2-[[2-(4-bromophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 46246985
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
N-(3,4-dichlorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428871
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428620
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428621

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[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-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 22428876) is 2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[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-diazaspiro[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-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is CC1CCC2(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-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is MLJQVJXLMGZSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClFN3OS/c1-14-8-10-23(11-9-14)28-21(15-2-4-16(24)5-3-15)22(29-23)31-13-20(30)27-17-6-7-19(26)18(25)12-17/h2-7,12,14H,8-11,13H2,1H3,(H,27,30).
What are the key properties of 2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 522.87 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)-8-methyl-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 22428876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).