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

C14H17N3O2S2 — CID 44791662

IUPAC2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCSc1nnc(NC(=O)C(C)Oc2cccc(C)c2C)s1
InChIInChI=1S/C14H17N3O2S2/c1-8-6-5-7-11(9(8)2)19-10(3)12(18)15-13-16-17-14(20-4)21-13/h5-7,10H,1-4H3,(H,15,16,18)
InChIKeyMCDCXOGWTZTQOP-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.28
Rot. Bonds5

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

2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 44791662) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID44791662
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCSc1nnc(NC(=O)C(C)Oc2cccc(C)c2C)s1
InChIInChI=1S/C14H17N3O2S2/c1-8-6-5-7-11(9(8)2)19-10(3)12(18)15-13-16-17-14(20-4)21-13/h5-7,10H,1-4H3,(H,15,16,18)
InChIKeyMCDCXOGWTZTQOP-UHFFFAOYSA-N
XLogP3.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.28
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

(2R)-2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100764945
methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133201573
methyl 2-[[5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100592289
2-(2,3-dimethylphenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864442
(2S)-2-(2,3-dimethylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 38928174
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133224949
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219501
2-(4-bromophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133160369
(2S)-2-(2,3-dimethylphenoxy)-N-(2,3-dimethylphenyl)propanamide
CID 28574303
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 133161728
N-(2,6-difluorophenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 43915329
2-(2,3-dimethylphenoxy)-N-phenylpropanamide
CID 43909351

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 44791662) is 2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CSc1nnc(NC(=O)C(C)Oc2cccc(C)c2C)s1.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is MCDCXOGWTZTQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-8-6-5-7-11(9(8)2)19-10(3)12(18)15-13-16-17-14(20-4)21-13/h5-7,10H,1-4H3,(H,15,16,18).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 323.44 g/mol, XLogP of 3.28, 5 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-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 44791662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).