2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C20H19N3O3S2 — CID 43024646

IUPAC2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(C(C)=O)cc1CC(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C20H19N3O3S2/c1-13(24)15-8-9-17(26-2)16(10-15)11-18(25)21-19-22-23-20(28-19)27-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22,25)
InChIKeyDQQVWDCPUDIQPY-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.22
Rot. Bonds8

About 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 43024646) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID43024646
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(C(C)=O)cc1CC(=O)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C20H19N3O3S2/c1-13(24)15-8-9-17(26-2)16(10-15)11-18(25)21-19-22-23-20(28-19)27-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22,25)
InChIKeyDQQVWDCPUDIQPY-UHFFFAOYSA-N
XLogP4.22
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16557207
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 112765141
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100722218
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16593022
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17344243
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 100560440
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 43024646) is 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is COc1ccc(C(C)=O)cc1CC(=O)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is DQQVWDCPUDIQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-13(24)15-8-9-17(26-2)16(10-15)11-18(25)21-19-22-23-20(28-19)27-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22,25).
What are the key properties of 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 413.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 43024646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).