3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

C14H14N4O2 — CID 106406870

IUPAC3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2ncon2)cc1C#CCN
InChIInChI=1S/C14H14N4O2/c1-10-4-5-12(7-11(10)3-2-6-15)14(19)16-8-13-17-9-20-18-13/h4-5,7,9H,6,8,15H2,1H3,(H,16,19)
InChIKeyJCDZRKNJOFYPHH-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.62
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (PubChem CID 106406870) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
PubChem CID106406870
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2ncon2)cc1C#CCN
InChIInChI=1S/C14H14N4O2/c1-10-4-5-12(7-11(10)3-2-6-15)14(19)16-8-13-17-9-20-18-13/h4-5,7,9H,6,8,15H2,1H3,(H,16,19)
InChIKeyJCDZRKNJOFYPHH-UHFFFAOYSA-N
XLogP0.62
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxybut-1-ynyl)-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406653
3-(3-aminoprop-1-ynyl)-5-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406846
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406620
3-(3-aminoprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2-carboxamide
CID 106406851
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406647
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-(3-aminoprop-1-ynyl)-4-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383203
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406855

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (CID 106406870) is 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is Cc1ccc(C(=O)NCc2ncon2)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The InChIKey is JCDZRKNJOFYPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-10-4-5-12(7-11(10)3-2-6-15)14(19)16-8-13-17-9-20-18-13/h4-5,7,9H,6,8,15H2,1H3,(H,16,19).
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide has a molecular weight of 270.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is sourced from PubChem (CID 106406870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).