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

C20H24N6O3S2 — CID 2188417

IUPAC2-(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
SMILESCCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C20H24N6O3S2/c1-4-26-15(10-22-16(27)11-29-18-13(2)6-5-7-14(18)3)24-25-20(26)31-12-17(28)23-19-21-8-9-30-19/h5-9H,4,10-12H2,1-3H3,(H,22,27)(H,21,23,28)
InChIKeyIJULODJVPAJBCD-UHFFFAOYSA-N
MW460.59 g/mol
LogP2.80
Rot. Bonds10

About 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

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 (PubChem CID 2188417) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID2188417
Molecular FormulaC20H24N6O3S2
Molecular Weight460.59 g/mol
Exact Mass460.14
IUPAC Name2-(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
SMILESCCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C20H24N6O3S2/c1-4-26-15(10-22-16(27)11-29-18-13(2)6-5-7-14(18)3)24-25-20(26)31-12-17(28)23-19-21-8-9-30-19/h5-9H,4,10-12H2,1-3H3,(H,22,27)(H,21,23,28)
InChIKeyIJULODJVPAJBCD-UHFFFAOYSA-N
XLogP2.80
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1296765
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-({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-({5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 4264883
2-({5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1307924
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1315800
2-({4-ethyl-5-[(2-isopropyl-5-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 1021204
2-({5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-1,3-thiazol-2-ylacetamide
CID 1092731
2-{[4-ethyl-5-({[(4-methoxyphenyl)acetyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
CID 1797285

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1nccs1.
What is the InChIKey of 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?
The InChIKey is IJULODJVPAJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-4-26-15(10-22-16(27)11-29-18-13(2)6-5-7-14(18)3)24-25-20(26)31-12-17(28)23-19-21-8-9-30-19/h5-9H,4,10-12H2,1-3H3,(H,22,27)(H,21,23,28).
What are the key properties of 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?
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 has a molecular weight of 460.59 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2188417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).