2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C23H22BrN5O2S2 — CID 17304818

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C23H22BrN5O2S2/c1-3-29-20(12-31-18-10-8-17(24)9-11-18)27-28-23(29)33-14-21(30)26-22-25-19(13-32-22)16-6-4-15(2)5-7-16/h4-11,13H,3,12,14H2,1-2H3,(H,25,26,30)
InChIKeyZOFKZOUTGQFJIV-UHFFFAOYSA-N
MW544.50 g/mol
LogP5.80
Rot. Bonds9

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

2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 17304818) has the molecular formula C23H22BrN5O2S2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID17304818
Molecular FormulaC23H22BrN5O2S2
Molecular Weight544.50 g/mol
Exact Mass543.04
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C23H22BrN5O2S2/c1-3-29-20(12-31-18-10-8-17(24)9-11-18)27-28-23(29)33-14-21(30)26-22-25-19(13-32-22)16-6-4-15(2)5-7-16/h4-11,13H,3,12,14H2,1-2H3,(H,25,26,30)
InChIKeyZOFKZOUTGQFJIV-UHFFFAOYSA-N
XLogP5.80
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716431
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17255127
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-[[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-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165178
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19634564
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165182
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-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126361322
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
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634344

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 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) is 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZOFKZOUTGQFJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2S2/c1-3-29-20(12-31-18-10-8-17(24)9-11-18)27-28-23(29)33-14-21(30)26-22-25-19(13-32-22)16-6-4-15(2)5-7-16/h4-11,13H,3,12,14H2,1-2H3,(H,25,26,30).
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 544.50 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 17304818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).