N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide

C14H17N3O3S2 — CID 2218556

IUPACN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOCCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1
InChIInChI=1S/C14H17N3O3S2/c1-19-7-8-21-14-17-16-13(22-14)15-12(18)9-10-3-5-11(20-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,15,16,18)
InChIKeyKGPNDPFKXPEBEJ-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.47
Rot. Bonds8

About N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide

N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 2218556) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID2218556
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOCCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1
InChIInChI=1S/C14H17N3O3S2/c1-19-7-8-21-14-17-16-13(22-14)15-12(18)9-10-3-5-11(20-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,15,16,18)
InChIKeyKGPNDPFKXPEBEJ-UHFFFAOYSA-N
XLogP2.47
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide (CID 2218556) is N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide is COCCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1.
What is the InChIKey of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is KGPNDPFKXPEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-19-7-8-21-14-17-16-13(22-14)15-12(18)9-10-3-5-11(20-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,15,16,18).
What are the key properties of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 339.44 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2218556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).