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

C14H17N3O2S2 — CID 19218704

IUPAC4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCSc1nnc(NC(=O)CCCOc2ccccc2C)s1
InChIInChI=1S/C14H17N3O2S2/c1-10-6-3-4-7-11(10)19-9-5-8-12(18)15-13-16-17-14(20-2)21-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,16,18)
InChIKeyQPGTYEAPJHBFSB-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.37
Rot. Bonds7

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

4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 19218704) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID19218704
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCSc1nnc(NC(=O)CCCOc2ccccc2C)s1
InChIInChI=1S/C14H17N3O2S2/c1-10-6-3-4-7-11(10)19-9-5-8-12(18)15-13-16-17-14(20-2)21-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,16,18)
InChIKeyQPGTYEAPJHBFSB-UHFFFAOYSA-N
XLogP3.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218777
4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100757486
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 47095941
4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100741089
4-(2-methylphenoxy)-N-(2-methylphenyl)butanamide
CID 19173284
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-phenylphenoxy)acetamide
CID 19219427
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-prop-2-enylphenoxy)acetamide
CID 1407175
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylphenoxy)butanamide
CID 2238971
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(2,3-dimethylphenoxy)butanamide
CID 19191037

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 19218704) is 4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CSc1nnc(NC(=O)CCCOc2ccccc2C)s1.
What is the InChIKey of 4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is QPGTYEAPJHBFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-10-6-3-4-7-11(10)19-9-5-8-12(18)15-13-16-17-14(20-2)21-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,16,18).
What are the key properties of 4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 323.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 19218704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).