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

C22H23N3O2S2 — CID 2567540

IUPAC2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCC(=O)Nc1ccc(SCc2csc(CC(=O)Nc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C22H23N3O2S2/c1-14-4-5-15(2)20(10-14)25-21(27)11-22-24-18(13-29-22)12-28-19-8-6-17(7-9-19)23-16(3)26/h4-10,13H,11-12H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyIIEUCZJKDRHNFN-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.19
Rot. Bonds7

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

2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 2567540) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID2567540
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCC(=O)Nc1ccc(SCc2csc(CC(=O)Nc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C22H23N3O2S2/c1-14-4-5-15(2)20(10-14)25-21(27)11-22-24-18(13-29-22)12-28-19-8-6-17(7-9-19)23-16(3)26/h4-10,13H,11-12H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyIIEUCZJKDRHNFN-UHFFFAOYSA-N
XLogP5.19
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
N-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]phenyl]acetamide
CID 4789560
2-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 40703655
N-(5-acetamido-2-methylphenyl)-2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]acetamide
CID 110450916
N-(2,5-dimethylphenyl)-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 38884969
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 7977823
N-(2,5-dimethylphenyl)-2-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78807365
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 99145716
2-[4-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 78822945
2-[4-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 52756425
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 16900430
2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 16509682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide (CID 2567540) is 2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide is CC(=O)Nc1ccc(SCc2csc(CC(=O)Nc3cc(C)ccc3C)n2)cc1.
What is the InChIKey of 2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is IIEUCZJKDRHNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-14-4-5-15(2)20(10-14)25-21(27)11-22-24-18(13-29-22)12-28-19-8-6-17(7-9-19)23-16(3)26/h4-10,13H,11-12H2,1-3H3,(H,23,26)(H,25,27).
What are the key properties of 2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide?
2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 425.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetamidophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 2567540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).