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

C24H27N3O2S2 — CID 45497705

IUPAC2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(C)c(CSc2nc(CC(=O)Nc3ccc(N4CCOCC4)cc3)cs2)c1
InChIInChI=1S/C24H27N3O2S2/c1-17-3-4-18(2)19(13-17)15-30-24-26-21(16-31-24)14-23(28)25-20-5-7-22(8-6-20)27-9-11-29-12-10-27/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28)
InChIKeyMLYYLLNQRAVASY-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.07
Rot. Bonds7

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

2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 45497705) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID45497705
Molecular FormulaC24H27N3O2S2
Molecular Weight453.63 g/mol
Exact Mass453.15
IUPAC Name2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(C)c(CSc2nc(CC(=O)Nc3ccc(N4CCOCC4)cc3)cs2)c1
InChIInChI=1S/C24H27N3O2S2/c1-17-3-4-18(2)19(13-17)15-30-24-26-21(16-31-24)14-23(28)25-20-5-7-22(8-6-20)27-9-11-29-12-10-27/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28)
InChIKeyMLYYLLNQRAVASY-UHFFFAOYSA-N
XLogP5.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 16900430
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 16839747
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
2-[(2,5-dimethylphenyl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592750
2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899406
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 46559443
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 16898772
N-(4-morpholin-4-ylphenyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7751943
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 45497705) is 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1ccc(C)c(CSc2nc(CC(=O)Nc3ccc(N4CCOCC4)cc3)cs2)c1.
What is the InChIKey of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is MLYYLLNQRAVASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-17-3-4-18(2)19(13-17)15-30-24-26-21(16-31-24)14-23(28)25-20-5-7-22(8-6-20)27-9-11-29-12-10-27/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 453.63 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 45497705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).