N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide

C18H21N5O2S — CID 110401282

About N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide

N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide (PubChem CID 110401282) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide
• PubChem CID: 110401282
• Molecular Formula: C18H21N5O2S
• Molecular Weight: 371.47 g/mol
• Exact Mass: 371.14
• IUPAC Name: N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide
• SMILES: COc1cccc(CCC(=O)NCCc2nn3c(C4CC4)nnc3s2)c1
• InChI: InChI=1S/C18H21N5O2S/c1-25-14-4-2-3-12(11-14)5-8-15(24)19-10-9-16-22-23-17(13-6-7-13)20-21-18(23)26-16/h2-4,11,13H,5-10H2,1H3,(H,19,24)
• InChIKey: XMGIQAUOMYULFF-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.47
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide?

The IUPAC name of N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide (CID 110401282) is N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide.

What is the SMILES notation for N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide?

The canonical SMILES for N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)NCCc2nn3c(C4CC4)nnc3s2)c1.

What is the InChIKey of N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide?

The InChIKey is XMGIQAUOMYULFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-25-14-4-2-3-12(11-14)5-8-15(24)19-10-9-16-22-23-17(13-6-7-13)20-21-18(23)26-16/h2-4,11,13H,5-10H2,1H3,(H,19,24).

What are the key properties of N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide?

N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 371.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 110401282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).