2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C25H27N5O3S2 — CID 126361322

IUPAC2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1CC
InChIInChI=1S/C25H27N5O3S2/c1-4-30-22(14-33-20-12-11-17(3)13-21(20)32-5-2)28-29-25(30)35-16-23(31)27-24-26-19(15-34-24)18-9-7-6-8-10-18/h6-13,15H,4-5,14,16H2,1-3H3,(H,26,27,31)
InChIKeyGESZLEYZBGSSJW-UHFFFAOYSA-N
MW509.66 g/mol
LogP5.44
Rot. Bonds11

About 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 126361322) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID126361322
Molecular FormulaC25H27N5O3S2
Molecular Weight509.66 g/mol
Exact Mass509.16
IUPAC Name2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1CC
InChIInChI=1S/C25H27N5O3S2/c1-4-30-22(14-33-20-12-11-17(3)13-21(20)32-5-2)28-29-25(30)35-16-23(31)27-24-26-19(15-34-24)18-9-7-6-8-10-18/h6-13,15H,4-5,14,16H2,1-3H3,(H,26,27,31)
InChIKeyGESZLEYZBGSSJW-UHFFFAOYSA-N
XLogP5.44
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21164013
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 126369011
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643400
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19633931
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1082112
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19634563
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21013453
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17304818
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165178
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304528
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126065239
2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126361510

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 126361322) is 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1CC.
What is the InChIKey of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is GESZLEYZBGSSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-4-30-22(14-33-20-12-11-17(3)13-21(20)32-5-2)28-29-25(30)35-16-23(31)27-24-26-19(15-34-24)18-9-7-6-8-10-18/h6-13,15H,4-5,14,16H2,1-3H3,(H,26,27,31).
What are the key properties of 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 509.66 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 126361322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).