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

C22H21N5O2S2 — CID 112786993

IUPACN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSc3nncn3-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C22H21N5O2S2/c1-3-15-4-6-16(7-5-15)19-12-30-21(24-19)25-20(28)13-31-22-26-23-14-27(22)17-8-10-18(29-2)11-9-17/h4-12,14H,3,13H2,1-2H3,(H,24,25,28)
InChIKeyAWLSMXOOBXTINY-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.69
Rot. Bonds8

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

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112786993) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112786993
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSc3nncn3-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C22H21N5O2S2/c1-3-15-4-6-16(7-5-15)19-12-30-21(24-19)25-20(28)13-31-22-26-23-14-27(22)17-8-10-18(29-2)11-9-17/h4-12,14H,3,13H2,1-2H3,(H,24,25,28)
InChIKeyAWLSMXOOBXTINY-UHFFFAOYSA-N
XLogP4.69
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2213753
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16580648
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301740
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537709
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 9272917
methyl 2-[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
CID 16544084
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43072645
[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011505
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-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112786993) is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2csc(NC(=O)CSc3nncn3-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AWLSMXOOBXTINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-3-15-4-6-16(7-5-15)19-12-30-21(24-19)25-20(28)13-31-22-26-23-14-27(22)17-8-10-18(29-2)11-9-17/h4-12,14H,3,13H2,1-2H3,(H,24,25,28).
What are the key properties of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112786993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).