N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide

C14H17N3O2S2 — CID 2165971

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2ccc(OC)cc2)s1
InChIInChI=1S/C14H17N3O2S2/c1-3-20-14-17-16-13(21-14)15-12(18)9-6-10-4-7-11(19-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3,(H,15,16,18)
InChIKeyZEPABUBEUOGXJQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.23
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 2165971) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID2165971
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2ccc(OC)cc2)s1
InChIInChI=1S/C14H17N3O2S2/c1-3-20-14-17-16-13(21-14)15-12(18)9-6-10-4-7-11(19-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3,(H,15,16,18)
InChIKeyZEPABUBEUOGXJQ-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

2-(4-methoxyphenyl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 71765042
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
N-{5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl}pentanamide
CID 5925639
Cyclopropanecarboxylic acid {5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 1462693
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2078271
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 4799259
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 5912559
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 5904691
3-(4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 1246746
N-[5-(2-Methoxy-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-2-(2-methoxy-phenyl)-acetamide
CID 644551
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(4-methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 648241
2-(3,4-dimethoxyphenyl)-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3158281

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide (CID 2165971) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide is CCSc1nnc(NC(=O)CCc2ccc(OC)cc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is ZEPABUBEUOGXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-3-20-14-17-16-13(21-14)15-12(18)9-6-10-4-7-11(19-2)8-5-10/h4-5,7-8H,3,6,9H2,1-2H3,(H,15,16,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 323.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 2165971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).