N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H28N4O3S — CID 51141518

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 51141518) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 51141518
• Molecular Formula: C18H28N4O3S
• Molecular Weight: 380.51 g/mol
• Exact Mass: 380.19
• IUPAC Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(NC(=O)CSc1n[nH]c(=O)n1CC1CCCO1)C1CC2CCC1C2
• InChI: InChI=1S/C18H28N4O3S/c1-11(15-8-12-4-5-13(15)7-12)19-16(23)10-26-18-21-20-17(24)22(18)9-14-3-2-6-25-14/h11-15H,2-10H2,1H3,(H,19,23)(H,20,24)
• InChIKey: ASGSOHLWIDIMBI-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.51
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 51141518) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(NC(=O)CSc1n[nH]c(=O)n1CC1CCCO1)C1CC2CCC1C2.

What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is ASGSOHLWIDIMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-11(15-8-12-4-5-13(15)7-12)19-16(23)10-26-18-21-20-17(24)22(18)9-14-3-2-6-25-14/h11-15H,2-10H2,1H3,(H,19,23)(H,20,24).

What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 380.51 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 51141518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).