2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C13H22N4OS3 — CID 134064939

IUPAC2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCSc1nnc(NC(=O)CSCCN2CCCCCC2)s1
InChIInChI=1S/C13H22N4OS3/c1-19-13-16-15-12(21-13)14-11(18)10-20-9-8-17-6-4-2-3-5-7-17/h2-10H2,1H3,(H,14,15,18)
InChIKeyHSYMTFUPKBAPID-UHFFFAOYSA-N
MW346.55 g/mol
LogP2.81
Rot. Bonds7

About 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 134064939) has the molecular formula C13H22N4OS3 and a molecular weight of 346.55 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID134064939
Molecular FormulaC13H22N4OS3
Molecular Weight346.55 g/mol
Exact Mass346.10
IUPAC Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCSc1nnc(NC(=O)CSCCN2CCCCCC2)s1
InChIInChI=1S/C13H22N4OS3/c1-19-13-16-15-12(21-13)14-11(18)10-20-9-8-17-6-4-2-3-5-7-17/h2-10H2,1H3,(H,14,15,18)
InChIKeyHSYMTFUPKBAPID-UHFFFAOYSA-N
XLogP2.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.55
LogP ≤ 52.81
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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Related Compounds

2-methoxy-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3224578
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 43816194
2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 121029657
2-[2-(azepan-1-yl)ethylsulfanyl]-N-phenylacetamide
CID 134064612
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 134064400
2-(1-methylimidazol-2-yl)sulfanyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 25250353
N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 12004721
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103
1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029119
2,4-difluoro-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 171700169
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide;hydrochloride
CID 171668669
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
CID 122562329

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 134064939) is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CSc1nnc(NC(=O)CSCCN2CCCCCC2)s1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is HSYMTFUPKBAPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS3/c1-19-13-16-15-12(21-13)14-11(18)10-20-9-8-17-6-4-2-3-5-7-17/h2-10H2,1H3,(H,14,15,18).
What are the key properties of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 346.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 134064939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).