N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H30N4O2S2 — CID 45354203

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 45354203) has the molecular formula C18H30N4O2S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 45354203
• Molecular Formula: C18H30N4O2S2
• Molecular Weight: 398.60 g/mol
• Exact Mass: 398.18
• IUPAC Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCOCCCNc1nnc(SCC(=O)NC(C)C2CC3CCC2C3)s1
• InChI: InChI=1S/C18H30N4O2S2/c1-3-24-8-4-7-19-17-21-22-18(26-17)25-11-16(23)20-12(2)15-10-13-5-6-14(15)9-13/h12-15H,3-11H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: VYYJKGRQNISVIQ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 45354203) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCOCCCNc1nnc(SCC(=O)NC(C)C2CC3CCC2C3)s1.

What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is VYYJKGRQNISVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S2/c1-3-24-8-4-7-19-17-21-22-18(26-17)25-11-16(23)20-12(2)15-10-13-5-6-14(15)9-13/h12-15H,3-11H2,1-2H3,(H,19,21)(H,20,23).

What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 398.60 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 45354203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).