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

C20H21N3O2S2 — CID 5020803

IUPAC2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(CSc2nnc(NC(=O)COc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-13-7-9-16(10-8-13)12-26-20-23-22-19(27-20)21-18(24)11-25-17-6-4-5-14(2)15(17)3/h4-10H,11-12H2,1-3H3,(H,21,22,24)
InChIKeyMHFINEONCQWMFI-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.77
Rot. Bonds7

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

2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 5020803) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID5020803
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(CSc2nnc(NC(=O)COc3cccc(C)c3C)s2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-13-7-9-16(10-8-13)12-26-20-23-22-19(27-20)21-18(24)11-25-17-6-4-5-14(2)15(17)3/h4-10H,11-12H2,1-3H3,(H,21,22,24)
InChIKeyMHFINEONCQWMFI-UHFFFAOYSA-N
XLogP4.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)acetamide
CID 2124311
2,3-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 8838612
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-quinolin-8-yloxyacetamide
CID 2546469
2-(2,3-dimethylphenoxy)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19178770
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 19178772
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 8912753
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 8912733
2-(3-ethylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549504
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
2-(2,3-dimethylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864442
2-(4-chloro-3-methylphenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3324213

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 5020803) is 2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(CSc2nnc(NC(=O)COc3cccc(C)c3C)s2)cc1.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MHFINEONCQWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-13-7-9-16(10-8-13)12-26-20-23-22-19(27-20)21-18(24)11-25-17-6-4-5-14(2)15(17)3/h4-10H,11-12H2,1-3H3,(H,21,22,24).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 5020803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).