5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide

C13H14N4O2S — CID 79989479

About 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide (PubChem CID 79989479) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide
• PubChem CID: 79989479
• Molecular Formula: C13H14N4O2S
• Molecular Weight: 290.35 g/mol
• Exact Mass: 290.08
• IUPAC Name: 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide
• SMILES: Cc1noc(CNC(=O)c2cc(C)c(C#CCN)s2)n1
• InChI: InChI=1S/C13H14N4O2S/c1-8-6-11(20-10(8)4-3-5-14)13(18)15-7-12-16-9(2)17-19-12/h6H,5,7,14H2,1-2H3,(H,15,18)
• InChIKey: MODBOKNEAQFVKD-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 94.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.35
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide?

The IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide (CID 79989479) is 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide is Cc1noc(CNC(=O)c2cc(C)c(C#CCN)s2)n1.

What is the InChIKey of 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide?

The InChIKey is MODBOKNEAQFVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8-6-11(20-10(8)4-3-5-14)13(18)15-7-12-16-9(2)17-19-12/h6H,5,7,14H2,1-2H3,(H,15,18).

What are the key properties of 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide?

5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide has a molecular weight of 290.35 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminoprop-1-ynyl)-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 79989479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).