N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H27Cl2N5O2S2 — CID 2407759

IUPACN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2CC(C)C)cc1
InChIInChI=1S/C26H27Cl2N5O2S2/c1-4-17-5-8-19(9-6-17)35-13-23-31-32-26(33(23)12-16(2)3)37-15-24(34)30-25-29-22(14-36-25)18-7-10-20(27)21(28)11-18/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,29,30,34)
InChIKeyIFOJUPFJWCNRPA-UHFFFAOYSA-N
MW576.58 g/mol
LogP7.24
Rot. Bonds11

About N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2407759) has the molecular formula C26H27Cl2N5O2S2 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2407759
Molecular FormulaC26H27Cl2N5O2S2
Molecular Weight576.58 g/mol
Exact Mass575.10
IUPAC NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2CC(C)C)cc1
InChIInChI=1S/C26H27Cl2N5O2S2/c1-4-17-5-8-19(9-6-17)35-13-23-31-32-26(33(23)12-16(2)3)37-15-24(34)30-25-29-22(14-36-25)18-7-10-20(27)21(28)11-18/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,29,30,34)
InChIKeyIFOJUPFJWCNRPA-UHFFFAOYSA-N
XLogP7.24
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 57.24
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-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632081
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-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 21164675
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638974
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-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632194
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
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
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-(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
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-[[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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2407759) is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2CC(C)C)cc1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IFOJUPFJWCNRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2S2/c1-4-17-5-8-19(9-6-17)35-13-23-31-32-26(33(23)12-16(2)3)37-15-24(34)30-25-29-22(14-36-25)18-7-10-20(27)21(28)11-18/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,29,30,34).
What are the key properties of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 576.58 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2407759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).