2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide

C16H21N3OS3 — CID 55375714

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCCCSc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)s1
InChIInChI=1S/C16H21N3OS3/c1-4-5-6-21-15-18-19-16(23-15)22-10-14(20)17-13-8-11(2)7-12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,17,20)
InChIKeyAMYRUYMKBXOCCE-UHFFFAOYSA-N
MW367.57 g/mol
LogP4.78
Rot. Bonds8

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 55375714) has the molecular formula C16H21N3OS3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID55375714
Molecular FormulaC16H21N3OS3
Molecular Weight367.57 g/mol
Exact Mass367.08
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCCCSc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)s1
InChIInChI=1S/C16H21N3OS3/c1-4-5-6-21-15-18-19-16(23-15)22-10-14(20)17-13-8-11(2)7-12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,17,20)
InChIKeyAMYRUYMKBXOCCE-UHFFFAOYSA-N
XLogP4.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 2660669
N-(2-acetylphenyl)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 30360208
N-(3,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532387
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 30359775
N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylthiophene-2-carboxamide
CID 121029479
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 30359719
N-(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2668647
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2670694
dimethyl 5-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 2663269
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclooctylacetamide
CID 55375715
N-(3,5-dimethylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7202421

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 55375714) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide is CCCCSc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is AMYRUYMKBXOCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS3/c1-4-5-6-21-15-18-19-16(23-15)22-10-14(20)17-13-8-11(2)7-12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,17,20).
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 367.57 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 55375714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).