2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide

C22H21ClF2N4OS — CID 50744668

IUPAC2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
SMILESCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C22H21ClF2N4OS/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)26-18-12-16(24)6-7-17(18)25/h2-7,12H,8-11,13H2,1H3,(H,26,30)
InChIKeyYEDCWJQJAFQJOZ-UHFFFAOYSA-N
MW462.95 g/mol
LogP4.61
Rot. Bonds4

About 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide

2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 50744668) has the molecular formula C22H21ClF2N4OS and a molecular weight of 462.95 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
PubChem CID50744668
Molecular FormulaC22H21ClF2N4OS
Molecular Weight462.95 g/mol
Exact Mass462.11
IUPAC Name2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
SMILESCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C22H21ClF2N4OS/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)26-18-12-16(24)6-7-17(18)25/h2-7,12H,8-11,13H2,1H3,(H,26,30)
InChIKeyYEDCWJQJAFQJOZ-UHFFFAOYSA-N
XLogP4.61
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide with MolForge

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Related Compounds

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
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-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744689
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
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
2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 50744635
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-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
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.6]undeca-1,3-dien-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 46246971
N-(2,4-difluorophenyl)-2-[(8-ethyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 50744598

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The IUPAC name of 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) is 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide is CN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(Cl)cc1)=N2.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The InChIKey is YEDCWJQJAFQJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4OS/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)26-18-12-16(24)6-7-17(18)25/h2-7,12H,8-11,13H2,1H3,(H,26,30).
What are the key properties of 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide?
2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide has a molecular weight of 462.95 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 50744668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).