N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide

C12H21N3OS2 — CID 3492892

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
SMILESCCCCCCCC(=O)Nc1nnc(SCC)s1
InChIInChI=1S/C12H21N3OS2/c1-3-5-6-7-8-9-10(16)13-11-14-15-12(18-11)17-4-2/h3-9H2,1-2H3,(H,13,14,16)
InChIKeyFVYSPWYBGJVWEG-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.95
Rot. Bonds9

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide (PubChem CID 3492892) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
PubChem CID3492892
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
SMILESCCCCCCCC(=O)Nc1nnc(SCC)s1
InChIInChI=1S/C12H21N3OS2/c1-3-5-6-7-8-9-10(16)13-11-14-15-12(18-11)17-4-2/h3-9H2,1-2H3,(H,13,14,16)
InChIKeyFVYSPWYBGJVWEG-UHFFFAOYSA-N
XLogP3.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)undec-10-enamide
CID 5128441
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103
N-(5-methyl-1,3,4-thiadiazol-2-yl)nonanamide
CID 5078577
N-(5-amino-1,3,4-thiadiazol-2-yl)heptanamide
CID 114754330
7-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-7-oxoheptanoic acid
CID 166394237
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294
3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1,1-dimethylurea
CID 154417531
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
N-[5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
CID 7410041
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 2397239
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide (CID 3492892) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide is CCCCCCCC(=O)Nc1nnc(SCC)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide?
The InChIKey is FVYSPWYBGJVWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-3-5-6-7-8-9-10(16)13-11-14-15-12(18-11)17-4-2/h3-9H2,1-2H3,(H,13,14,16).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide has a molecular weight of 287.45 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide is sourced from PubChem (CID 3492892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).