2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide

C24H25ClN4O3S — CID 24557014

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
SMILESCn1c(SCC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O3S/c1-29-22(16-4-7-18(25)8-5-16)27-28-23(29)33-15-21(30)26-24(10-2-3-11-24)17-6-9-19-20(14-17)32-13-12-31-19/h4-9,14H,2-3,10-13,15H2,1H3,(H,26,30)
InChIKeyBRYMHFSIGQZLBG-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.58
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide (PubChem CID 24557014) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
PubChem CID24557014
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
SMILESCn1c(SCC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O3S/c1-29-22(16-4-7-18(25)8-5-16)27-28-23(29)33-15-21(30)26-24(10-2-3-11-24)17-6-9-19-20(14-17)32-13-12-31-19/h4-9,14H,2-3,10-13,15H2,1H3,(H,26,30)
InChIKeyBRYMHFSIGQZLBG-UHFFFAOYSA-N
XLogP4.58
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24557365
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 7170122
2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
CID 24556921
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide
CID 24557148
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 46658074
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 6500825
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46674730
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole
CID 42983856
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-quinolin-4-ylsulfanylacetamide
CID 56583238
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454648

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide (CID 24557014) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide is Cn1c(SCC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide?
The InChIKey is BRYMHFSIGQZLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-29-22(16-4-7-18(25)8-5-16)27-28-23(29)33-15-21(30)26-24(10-2-3-11-24)17-6-9-19-20(14-17)32-13-12-31-19/h4-9,14H,2-3,10-13,15H2,1H3,(H,26,30).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide has a molecular weight of 485.01 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide is sourced from PubChem (CID 24557014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).