2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C22H21N5O2S2 — CID 112783626

IUPAC2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-c2nc(SCc3csc(CC(=O)Nc4ccc(C)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C22H21N5O2S2/c1-14-3-7-16(8-4-14)23-19(28)11-20-24-17(12-30-20)13-31-22-25-21(26-27-22)15-5-9-18(29-2)10-6-15/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,26,27)
InChIKeyHTWLSTUYLWLMFX-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.72
Rot. Bonds8

About 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 112783626) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID112783626
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-c2nc(SCc3csc(CC(=O)Nc4ccc(C)cc4)n3)n[nH]2)cc1
InChIInChI=1S/C22H21N5O2S2/c1-14-3-7-16(8-4-14)23-19(28)11-20-24-17(12-30-20)13-31-22-25-21(26-27-22)15-5-9-18(29-2)10-6-15/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,26,27)
InChIKeyHTWLSTUYLWLMFX-UHFFFAOYSA-N
XLogP4.72
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112786225
2-ethyl-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 86918636
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
CID 46531093
2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 40703655
N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 112783621
2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112786223
2-[4-[[[1-(4-methoxyphenyl)-2-methylpropyl]amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112796951
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474
2-(4-methylphenyl)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7818447
4-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7901440

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 112783626) is 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is COc1ccc(-c2nc(SCc3csc(CC(=O)Nc4ccc(C)cc4)n3)n[nH]2)cc1.
What is the InChIKey of 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is HTWLSTUYLWLMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-14-3-7-16(8-4-14)23-19(28)11-20-24-17(12-30-20)13-31-22-25-21(26-27-22)15-5-9-18(29-2)10-6-15/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,26,27).
What are the key properties of 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 451.58 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 112783626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).