2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C23H23N5O2S2 — CID 2923870

IUPAC2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1ccccc1OCc1nnc(SC(C)C(=O)Nc2nccs2)n1Cc1ccccc1
InChIInChI=1S/C23H23N5O2S2/c1-16-8-6-7-11-19(16)30-15-20-26-27-23(28(20)14-18-9-4-3-5-10-18)32-17(2)21(29)25-22-24-12-13-31-22/h3-13,17H,14-15H2,1-2H3,(H,24,25,29)
InChIKeyJVUFYLXOBQYMBS-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.79
Rot. Bonds9

About 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 2923870) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID2923870
Molecular FormulaC23H23N5O2S2
Molecular Weight465.60 g/mol
Exact Mass465.13
IUPAC Name2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1ccccc1OCc1nnc(SC(C)C(=O)Nc2nccs2)n1Cc1ccccc1
InChIInChI=1S/C23H23N5O2S2/c1-16-8-6-7-11-19(16)30-15-20-26-27-23(28(20)14-18-9-4-3-5-10-18)32-17(2)21(29)25-22-24-12-13-31-22/h3-13,17H,14-15H2,1-2H3,(H,24,25,29)
InChIKeyJVUFYLXOBQYMBS-UHFFFAOYSA-N
XLogP4.79
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(2-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 654599
2-(4-Benzyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648407
2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1021210
2-({5-[(2-isopropyl-5-methylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-1,3-thiazol-2-ylacetamide
CID 1021211
2-({5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 1250175
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1257553
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1296765
2-[4-(4-Methoxy-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 1373594
2-(4-methoxyphenyl)-N-[(4-methyl-5-{[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 1797286
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 2188417
2-({4-ethyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 2213751
2-{[4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-1,3-thiazol-2-ylpropanamide
CID 2961150

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 2923870) is 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is Cc1ccccc1OCc1nnc(SC(C)C(=O)Nc2nccs2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is JVUFYLXOBQYMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c1-16-8-6-7-11-19(16)30-15-20-26-27-23(28(20)14-18-9-4-3-5-10-18)32-17(2)21(29)25-22-24-12-13-31-22/h3-13,17H,14-15H2,1-2H3,(H,24,25,29).
What are the key properties of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 465.60 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2923870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).