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

C16H21N3O2S — CID 39639959

IUPAC3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc(OCCC(=O)Nc2nnc(C(C)C)s2)c(C)c1
InChIInChI=1S/C16H21N3O2S/c1-10(2)15-18-19-16(22-15)17-14(20)7-8-21-13-6-5-11(3)9-12(13)4/h5-6,9-10H,7-8H2,1-4H3,(H,17,19,20)
InChIKeyKNEDPRWMLLXFRN-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.69
Rot. Bonds6

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

3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 39639959) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID39639959
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc(OCCC(=O)Nc2nnc(C(C)C)s2)c(C)c1
InChIInChI=1S/C16H21N3O2S/c1-10(2)15-18-19-16(22-15)17-14(20)7-8-21-13-6-5-11(3)9-12(13)4/h5-6,9-10H,7-8H2,1-4H3,(H,17,19,20)
InChIKeyKNEDPRWMLLXFRN-UHFFFAOYSA-N
XLogP3.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[5-[3-(2,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 39182914
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19205951
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911487
4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19202223
2-(3-methylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 9247176
2-[4-(4-methylphenyl)phenoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19170983
dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
CID 30839966
3-(2,4-dimethylphenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 43546863
N-(5-bromo-2-pyridinyl)-3-(2,4-dimethylphenoxy)propanamide
CID 55756614
[2-(4-methylphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 75384260
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(2-propoxyphenoxy)acetamide
CID 18093750
3-(4-methylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 35865418

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 39639959) is 3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is Cc1ccc(OCCC(=O)Nc2nnc(C(C)C)s2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is KNEDPRWMLLXFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10(2)15-18-19-16(22-15)17-14(20)7-8-21-13-6-5-11(3)9-12(13)4/h5-6,9-10H,7-8H2,1-4H3,(H,17,19,20).
What are the key properties of 3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?
3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 319.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 39639959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).