3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide

C21H21FN6O5S — CID 46683502

IUPAC3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
SMILESNn1c(COc2ccc(F)cc2)nnc1SCCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21FN6O5S/c22-13-1-4-15(5-2-13)33-12-18-26-27-21(28(18)23)34-10-7-19(29)25-20(30)24-14-3-6-16-17(11-14)32-9-8-31-16/h1-6,11H,7-10,12,23H2,(H2,24,25,29,30)
InChIKeyXJWCEGGKFUFXST-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.31
Rot. Bonds8

About 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide

3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide (PubChem CID 46683502) has the molecular formula C21H21FN6O5S and a molecular weight of 488.50 g/mol. Its IUPAC name is 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
PubChem CID46683502
Molecular FormulaC21H21FN6O5S
Molecular Weight488.50 g/mol
Exact Mass488.13
IUPAC Name3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
SMILESNn1c(COc2ccc(F)cc2)nnc1SCCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21FN6O5S/c22-13-1-4-15(5-2-13)33-12-18-26-27-21(28(18)23)34-10-7-19(29)25-20(30)24-14-3-6-16-17(11-14)32-9-8-31-16/h1-6,11H,7-10,12,23H2,(H2,24,25,29,30)
InChIKeyXJWCEGGKFUFXST-UHFFFAOYSA-N
XLogP2.31
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 55537637
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3592998
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 2682648
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46544844
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 27093572
3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 42334692
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 46810658
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1139018
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 46640513
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2042069
3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17047496

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The IUPAC name of 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide (CID 46683502) is 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide.
What is the SMILES notation for 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The canonical SMILES for 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide is Nn1c(COc2ccc(F)cc2)nnc1SCCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The InChIKey is XJWCEGGKFUFXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O5S/c22-13-1-4-15(5-2-13)33-12-18-26-27-21(28(18)23)34-10-7-19(29)25-20(30)24-14-3-6-16-17(11-14)32-9-8-31-16/h1-6,11H,7-10,12,23H2,(H2,24,25,29,30).
What are the key properties of 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide has a molecular weight of 488.50 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide is sourced from PubChem (CID 46683502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).