2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

C22H20FN5O4S — CID 16507039

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20FN5O4S/c23-16-4-2-1-3-15(16)20-26-27-22(28(20)14-6-7-14)33-12-19(29)25-21(30)24-13-5-8-17-18(11-13)32-10-9-31-17/h1-5,8,11,14H,6-7,9-10,12H2,(H2,24,25,29,30)
InChIKeyKFRCGAFONTWZDP-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.63
Rot. Bonds6

About 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (PubChem CID 16507039) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
PubChem CID16507039
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20FN5O4S/c23-16-4-2-1-3-15(16)20-26-27-22(28(20)14-6-7-14)33-12-19(29)25-21(30)24-13-5-8-17-18(11-13)32-10-9-31-17/h1-5,8,11,14H,6-7,9-10,12H2,(H2,24,25,29,30)
InChIKeyKFRCGAFONTWZDP-UHFFFAOYSA-N
XLogP3.63
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27766294
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 7299123
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
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16507100
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 3982093
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 39802706
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4870009
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 4842061
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide (CID 16507039) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide is O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
The InChIKey is KFRCGAFONTWZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4S/c23-16-4-2-1-3-15(16)20-26-27-22(28(20)14-6-7-14)33-12-19(29)25-21(30)24-13-5-8-17-18(11-13)32-10-9-31-17/h1-5,8,11,14H,6-7,9-10,12H2,(H2,24,25,29,30).
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide has a molecular weight of 469.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide is sourced from PubChem (CID 16507039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).