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

C24H24ClN5O2S2 — CID 19634563

IUPAC2-[[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
SMILESCCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H24ClN5O2S2/c1-4-30-20(12-32-18-10-15(2)22(25)16(3)11-18)28-29-24(30)34-14-21(31)27-23-26-19(13-33-23)17-8-6-5-7-9-17/h5-11,13H,4,12,14H2,1-3H3,(H,26,27,31)
InChIKeyBZPPMHYLJZEVIS-UHFFFAOYSA-N
MW514.08 g/mol
LogP6.00
Rot. Bonds9

About 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

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 (PubChem CID 19634563) has the molecular formula C24H24ClN5O2S2 and a molecular weight of 514.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID19634563
Molecular FormulaC24H24ClN5O2S2
Molecular Weight514.08 g/mol
Exact Mass513.11
IUPAC Name2-[[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
SMILESCCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H24ClN5O2S2/c1-4-30-20(12-32-18-10-15(2)22(25)16(3)11-18)28-29-24(30)34-14-21(31)27-23-26-19(13-33-23)17-8-6-5-7-9-17/h5-11,13H,4,12,14H2,1-3H3,(H,26,27,31)
InChIKeyBZPPMHYLJZEVIS-UHFFFAOYSA-N
XLogP6.00
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.08
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19634689
2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17307246
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-[(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-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19634343
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-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17304818
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 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?
The InChIKey is BZPPMHYLJZEVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S2/c1-4-30-20(12-32-18-10-15(2)22(25)16(3)11-18)28-29-24(30)34-14-21(31)27-23-26-19(13-33-23)17-8-6-5-7-9-17/h5-11,13H,4,12,14H2,1-3H3,(H,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 514.08 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19634563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).