N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine

C₁₃H₂₃N₃OS — CID 105147324

About N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine

N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine (PubChem CID 105147324) has the molecular formula C₁₃H₂₃N₃OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine
• PubChem CID: 105147324
• Molecular Formula: C₁₃H₂₃N₃OS
• Molecular Weight: 269.41 g/mol
• Exact Mass: 269.16
• IUPAC Name: N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine
• SMILES: CCCNC(c1snnc1CC)C1CCOCC1
• InChI: InChI=1S/C13H23N3OS/c1-3-7-14-12(10-5-8-17-9-6-10)13-11(4-2)15-16-18-13/h10,12,14H,3-9H2,1-2H3
• InChIKey: WJCHPQDRFNTCGI-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.41
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine?

The IUPAC name of N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine (CID 105147324) is N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine.

What is the SMILES notation for N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine?

The canonical SMILES for N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine is CCCNC(c1snnc1CC)C1CCOCC1.

What is the InChIKey of N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine?

The InChIKey is WJCHPQDRFNTCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-7-14-12(10-5-8-17-9-6-10)13-11(4-2)15-16-18-13/h10,12,14H,3-9H2,1-2H3.

What are the key properties of N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine?

N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylthiadiazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 105147324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 105147324 — identifiers, structure, computed properties (public domain)

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