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

C15H19N3O2S2 — CID 99719042

IUPAC(2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1nnc(SC)s1
InChIInChI=1S/C15H19N3O2S2/c1-5-11(20-12-7-6-9(2)8-10(12)3)13(19)16-14-17-18-15(21-4)22-14/h6-8,11H,5H2,1-4H3,(H,16,17,19)/t11-/m0/s1
InChIKeyUIUAQIGECPOXBG-NSHDSACASA-N
MW337.47 g/mol
LogP3.67
Rot. Bonds6

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

(2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 99719042) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID99719042
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name(2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1nnc(SC)s1
InChIInChI=1S/C15H19N3O2S2/c1-5-11(20-12-7-6-9(2)8-10(12)3)13(19)16-14-17-18-15(21-4)22-14/h6-8,11H,5H2,1-4H3,(H,16,17,19)/t11-/m0/s1
InChIKeyUIUAQIGECPOXBG-NSHDSACASA-N
XLogP3.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.67
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
2-(2,4-dimethylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133251965
2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 44791669
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide
CID 133202666
2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219396
(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100584148
2-(2-chlorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160961
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxybutanamide
CID 133235269
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
2-(2,4-dimethylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 132651398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 99719042) is (2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1nnc(SC)s1.
What is the InChIKey of (2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is UIUAQIGECPOXBG-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-5-11(20-12-7-6-9(2)8-10(12)3)13(19)16-14-17-18-15(21-4)22-14/h6-8,11H,5H2,1-4H3,(H,16,17,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
(2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 337.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 99719042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).