2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide

C25H23N5O3S — CID 2658999

IUPAC2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
SMILESNn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1[C@H]1COc2ccccc2O1
InChIInChI=1S/C25H23N5O3S/c26-30-24(21-15-32-19-13-7-8-14-20(19)33-21)28-29-25(30)34-16-22(31)27-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21,23H,15-16,26H2,(H,27,31)/t21-/m1/s1
InChIKeyFIPFLDBPZFYYOQ-OAQYLSRUSA-N
MW473.56 g/mol
LogP3.50
Rot. Bonds7

About 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide

2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide (PubChem CID 2658999) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
PubChem CID2658999
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
SMILESNn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1[C@H]1COc2ccccc2O1
InChIInChI=1S/C25H23N5O3S/c26-30-24(21-15-32-19-13-7-8-14-20(19)33-21)28-29-25(30)34-16-22(31)27-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21,23H,15-16,26H2,(H,27,31)/t21-/m1/s1
InChIKeyFIPFLDBPZFYYOQ-OAQYLSRUSA-N
XLogP3.50
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7860910
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41208235
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 34504660
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29352075
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42902822
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975093
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8569723
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7420973
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7433854

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide?
The IUPAC name of 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide (CID 2658999) is 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide is Nn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide?
The InChIKey is FIPFLDBPZFYYOQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23N5O3S/c26-30-24(21-15-32-19-13-7-8-14-20(19)33-21)28-29-25(30)34-16-22(31)27-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21,23H,15-16,26H2,(H,27,31)/t21-/m1/s1.
What are the key properties of 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide?
2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide has a molecular weight of 473.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide is sourced from PubChem (CID 2658999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).