N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C26H28N4O2S — CID 16513513

IUPACN-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnc(-c3ccco3)n2CC(C)C)c2ccccc2)c1
InChIInChI=1S/C26H28N4O2S/c1-17(2)16-30-24(22-11-8-14-32-22)28-29-26(30)33-23(20-9-6-5-7-10-20)25(31)27-21-15-18(3)12-13-19(21)4/h5-15,17,23H,16H2,1-4H3,(H,27,31)
InChIKeyTWLRAVFGJKBMPH-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.28
Rot. Bonds8

About N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 16513513) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID16513513
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnc(-c3ccco3)n2CC(C)C)c2ccccc2)c1
InChIInChI=1S/C26H28N4O2S/c1-17(2)16-30-24(22-11-8-14-32-22)28-29-26(30)33-23(20-9-6-5-7-10-20)25(31)27-21-15-18(3)12-13-19(21)4/h5-15,17,23H,16H2,1-4H3,(H,27,31)
InChIKeyTWLRAVFGJKBMPH-UHFFFAOYSA-N
XLogP6.28
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 3611573
3-[5-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624425
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46624289
N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 46648718
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 46509565
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2124641
N-(2,5-dimethylphenyl)-2-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46675003
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2423698
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42983284
N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126102158
(2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490370
(2R)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2490374

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 16513513) is N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(Sc2nnc(-c3ccco3)n2CC(C)C)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is TWLRAVFGJKBMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-17(2)16-30-24(22-11-8-14-32-22)28-29-26(30)33-23(20-9-6-5-7-10-20)25(31)27-21-15-18(3)12-13-19(21)4/h5-15,17,23H,16H2,1-4H3,(H,27,31).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 460.60 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 16513513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).