2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide

C26H21ClN6O2S2 — CID 23831159

IUPAC2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCOc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C26H21ClN6O2S2/c1-2-35-19-11-9-17(10-12-19)21-15-36-25(29-21)30-23(34)16-37-26-32-31-24(18-6-5-13-28-14-18)33(26)22-8-4-3-7-20(22)27/h3-15H,2,16H2,1H3,(H,29,30,34)
InChIKeyHVNZKZMLRMHMHT-UHFFFAOYSA-N
MW549.08 g/mol
LogP6.24
Rot. Bonds9

About 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 23831159) has the molecular formula C26H21ClN6O2S2 and a molecular weight of 549.08 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID23831159
Molecular FormulaC26H21ClN6O2S2
Molecular Weight549.08 g/mol
Exact Mass548.09
IUPAC Name2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCOc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C26H21ClN6O2S2/c1-2-35-19-11-9-17(10-12-19)21-15-36-25(29-21)30-23(34)16-37-26-32-31-24(18-6-5-13-28-14-18)33(26)22-8-4-3-7-20(22)27/h3-15H,2,16H2,1H3,(H,29,30,34)
InChIKeyHVNZKZMLRMHMHT-UHFFFAOYSA-N
XLogP6.24
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 23971278
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 23823173
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732367
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3712251
4-chloro-3-[[2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2392871
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23935182
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-ethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1156675
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
N-(5-chloro-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16569796

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 23831159) is 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide is CCOc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is HVNZKZMLRMHMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O2S2/c1-2-35-19-11-9-17(10-12-19)21-15-36-25(29-21)30-23(34)16-37-26-32-31-24(18-6-5-13-28-14-18)33(26)22-8-4-3-7-20(22)27/h3-15H,2,16H2,1H3,(H,29,30,34).
What are the key properties of 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 549.08 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 23831159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).