2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide

C21H22N2OS2 — CID 16900430

IUPAC2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2csc(SCc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C21H22N2OS2/c1-14-5-8-18(9-6-14)22-20(24)11-19-13-26-21(23-19)25-12-17-10-15(2)4-7-16(17)3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyWRKWSUMZNWYCNW-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.54
Rot. Bonds6

About 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide

2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 16900430) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
PubChem CID16900430
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC Name2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2csc(SCc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C21H22N2OS2/c1-14-5-8-18(9-6-14)22-20(24)11-19-13-26-21(23-19)25-12-17-10-15(2)4-7-16(17)3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyWRKWSUMZNWYCNW-UHFFFAOYSA-N
XLogP5.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 16839747
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 45497705
butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16839746
N-(3,4-dimethylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899482
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 16900397
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900442
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465
N-(2-methoxy-4-methylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899510
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 16898772
N-(3-methoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900319
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,4-dimethylphenyl)acetamide
CID 16898623
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 16899433

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide (CID 16900430) is 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2csc(SCc3cc(C)ccc3C)n2)cc1.
What is the InChIKey of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is WRKWSUMZNWYCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-14-5-8-18(9-6-14)22-20(24)11-19-13-26-21(23-19)25-12-17-10-15(2)4-7-16(17)3/h4-10,13H,11-12H2,1-3H3,(H,22,24).
What are the key properties of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide?
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 382.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 16900430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).