2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide

C12H18N4O2S — CID 102629895

IUPAC2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nnc(CN)o1
InChIInChI=1S/C12H18N4O2S/c1-4-12(5-2,6-3)14-9(17)8-19-11-16-15-10(7-13)18-11/h1H,5-8,13H2,2-3H3,(H,14,17)
InChIKeyRCTUXEWMZNDPIT-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.93
Rot. Bonds7

About 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide

2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (PubChem CID 102629895) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
PubChem CID102629895
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nnc(CN)o1
InChIInChI=1S/C12H18N4O2S/c1-4-12(5-2,6-3)14-9(17)8-19-11-16-15-10(7-13)18-11/h1H,5-8,13H2,2-3H3,(H,14,17)
InChIKeyRCTUXEWMZNDPIT-UHFFFAOYSA-N
XLogP0.93
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 63315413
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 102630296
[5-(2-methylidenebutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630539
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 102629870
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 102630188
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 102630125
[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630364
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 102630631
propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102630227
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 102629880
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 78815183
2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 28563549

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (CID 102629895) is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is C#CC(CC)(CC)NC(=O)CSc1nnc(CN)o1.
What is the InChIKey of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The InChIKey is RCTUXEWMZNDPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-4-12(5-2,6-3)14-9(17)8-19-11-16-15-10(7-13)18-11/h1H,5-8,13H2,2-3H3,(H,14,17).
What are the key properties of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide has a molecular weight of 282.37 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 102629895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).