2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide

C9H12N4O2S — CID 102630049

IUPAC2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nnc(CN)o1
InChIInChI=1S/C9H12N4O2S/c1-3-4-11-8(14)6(2)16-9-13-12-7(5-10)15-9/h1,6H,4-5,10H2,2H3,(H,11,14)
InChIKeyICSQBKPNZPLFSG-UHFFFAOYSA-N
MW240.29 g/mol
LogP-0.24
Rot. Bonds5

About 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide

2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide (PubChem CID 102630049) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
PubChem CID102630049
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nnc(CN)o1
InChIInChI=1S/C9H12N4O2S/c1-3-4-11-8(14)6(2)16-9-13-12-7(5-10)15-9/h1,6H,4-5,10H2,2H3,(H,11,14)
InChIKeyICSQBKPNZPLFSG-UHFFFAOYSA-N
XLogP-0.24
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 5-0.24
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)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylpropanamide
CID 102630165
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 134037702
dimethyl-[[5-[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]azanium
CID 9377617
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
dimethyl-[[5-[(2R)-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]azanium
CID 9377509
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145388
5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid
CID 63943351
(2S)-N-ethyl-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8600832
(2R)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 9484229
(2R)-2-[[5-[(1R)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 9374871
(2R)-2-[[5-[(1S)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 9374867
N-[(4-chlorophenyl)methyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 134010666

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide (CID 102630049) is 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Sc1nnc(CN)o1.
What is the InChIKey of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide?
The InChIKey is ICSQBKPNZPLFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-3-4-11-8(14)6(2)16-9-13-12-7(5-10)15-9/h1,6H,4-5,10H2,2H3,(H,11,14).
What are the key properties of 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide?
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide has a molecular weight of 240.29 g/mol, XLogP of -0.24, 5 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-prop-2-ynylpropanamide is sourced from PubChem (CID 102630049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).