4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C14H16N4O3S2 — CID 3158274

IUPAC4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOCCSc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1
InChIInChI=1S/C14H16N4O3S2/c1-9(19)15-11-5-3-10(4-6-11)12(20)16-13-17-18-14(23-13)22-8-7-21-2/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyUPIDFQKGSYNBBE-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.49
Rot. Bonds7

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

4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3158274) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3158274
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC Name4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOCCSc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1
InChIInChI=1S/C14H16N4O3S2/c1-9(19)15-11-5-3-10(4-6-11)12(20)16-13-17-18-14(23-13)22-8-7-21-2/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,17,20)
InChIKeyUPIDFQKGSYNBBE-UHFFFAOYSA-N
XLogP2.49
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
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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Related Compounds

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylpropanoyl)amino]benzamide
CID 890150
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropanoylamino)benzamide
CID 1091333
4-acetamido-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1825742
3-[(2-ethylbutanoyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2963095
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 16551062
N-(4-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2038919
N-(5-{[(7-Methyl-4-oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)butanamide
CID 16030548
4-Butyrylamino-N-(5-methoxymethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 650381
4-(acetylamino)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 897457
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-3-isobutyrylamino-benzamide
CID 978132
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(isobutyrylamino)benzamide
CID 1291325
4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 1292135

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 3158274) is 4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is COCCSc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1.
What is the InChIKey of 4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UPIDFQKGSYNBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c1-9(19)15-11-5-3-10(4-6-11)12(20)16-13-17-18-14(23-13)22-8-7-21-2/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,17,20).
What are the key properties of 4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 352.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3158274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).