2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide

C22H22N6O2S2 — CID 35730017

IUPAC2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4OC)n3N)n2)cc1
InChIInChI=1S/C22H22N6O2S2/c1-3-14-8-10-15(11-9-14)17-12-31-21(24-17)25-19(29)13-32-22-27-26-20(28(22)23)16-6-4-5-7-18(16)30-2/h4-12H,3,13,23H2,1-2H3,(H,24,25,29)
InChIKeyZDEMRYYBUGYKNN-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.08
Rot. Bonds8

About 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 35730017) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID35730017
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4OC)n3N)n2)cc1
InChIInChI=1S/C22H22N6O2S2/c1-3-14-8-10-15(11-9-14)17-12-31-21(24-17)25-19(29)13-32-22-27-26-20(28(22)23)16-6-4-5-7-18(16)30-2/h4-12H,3,13,23H2,1-2H3,(H,24,25,29)
InChIKeyZDEMRYYBUGYKNN-UHFFFAOYSA-N
XLogP4.08
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 33269111
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 9272917
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 124554451
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 7295352
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3884737
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591060
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
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 31636133
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 2705866
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301740
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301885
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 40621304

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 35730017) is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide is CCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4OC)n3N)n2)cc1.
What is the InChIKey of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZDEMRYYBUGYKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-3-14-8-10-15(11-9-14)17-12-31-21(24-17)25-19(29)13-32-22-27-26-20(28(22)23)16-6-4-5-7-18(16)30-2/h4-12H,3,13,23H2,1-2H3,(H,24,25,29).
What are the key properties of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 466.59 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 35730017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).