2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C21H21N3O3S2 — CID 4699625

IUPAC2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(C)cc(OC(C)C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)c1
InChIInChI=1S/C21H21N3O3S2/c1-13-9-14(2)11-17(10-13)27-15(3)19(26)22-20-23-24-21(29-20)28-12-18(25)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,22,23,26)
InChIKeyODLWFSSOVWVCER-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.54
Rot. Bonds8

About 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 4699625) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID4699625
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(C)cc(OC(C)C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)c1
InChIInChI=1S/C21H21N3O3S2/c1-13-9-14(2)11-17(10-13)27-15(3)19(26)22-20-23-24-21(29-20)28-12-18(25)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,22,23,26)
InChIKeyODLWFSSOVWVCER-UHFFFAOYSA-N
XLogP4.54
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4699622
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8800594
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 3327773
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethylphenoxy)propanamide
CID 133235510
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 133161728
methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210507
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,5-dimethylphenoxy)propanamide
CID 133201588
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 4237759
methyl 2-[[5-[2-(2,5-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133161826
methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100539340
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 4699625) is 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1cc(C)cc(OC(C)C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is ODLWFSSOVWVCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-13-9-14(2)11-17(10-13)27-15(3)19(26)22-20-23-24-21(29-20)28-12-18(25)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,22,23,26).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 427.55 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 4699625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).