2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide

C19H16ClN5O2S2 — CID 24668654

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCc2coc(-c3cccs3)n2)cc1Cl
InChIInChI=1S/C19H16ClN5O2S2/c1-12-4-5-14(7-15(12)20)25-11-22-24-19(25)29-10-17(26)21-8-13-9-27-18(23-13)16-3-2-6-28-16/h2-7,9,11H,8,10H2,1H3,(H,21,26)
InChIKeyALWHTRDBKUWQMS-UHFFFAOYSA-N
MW445.96 g/mol
LogP4.35
Rot. Bonds7

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide (PubChem CID 24668654) has the molecular formula C19H16ClN5O2S2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide
PubChem CID24668654
Molecular FormulaC19H16ClN5O2S2
Molecular Weight445.96 g/mol
Exact Mass445.04
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCc2coc(-c3cccs3)n2)cc1Cl
InChIInChI=1S/C19H16ClN5O2S2/c1-12-4-5-14(7-15(12)20)25-11-22-24-19(25)29-10-17(26)21-8-13-9-27-18(23-13)16-3-2-6-28-16/h2-7,9,11H,8,10H2,1H3,(H,21,26)
InChIKeyALWHTRDBKUWQMS-UHFFFAOYSA-N
XLogP4.35
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide with MolForge

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylpentyl)acetamide
CID 33077316
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24667355
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509188
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
CID 33294382
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 40583352
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 60515208
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 24663971
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 55525609

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide (CID 24668654) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCc2coc(-c3cccs3)n2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide?
The InChIKey is ALWHTRDBKUWQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S2/c1-12-4-5-14(7-15(12)20)25-11-22-24-19(25)29-10-17(26)21-8-13-9-27-18(23-13)16-3-2-6-28-16/h2-7,9,11H,8,10H2,1H3,(H,21,26).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide has a molecular weight of 445.96 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]acetamide is sourced from PubChem (CID 24668654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).