2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide

C26H33F3N4O2S — CID 155347550

About 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide

2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide (PubChem CID 155347550) has the molecular formula C26H33F3N4O2S and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide
• PubChem CID: 155347550
• Molecular Formula: C26H33F3N4O2S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.23
• IUPAC Name: 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide
• SMILES: Cc1ncccc1C(=O)NC12CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)(CC1)CC2
• InChI: InChI=1S/C26H33F3N4O2S/c1-18-19(3-2-13-30-18)22(34)32-25-9-6-24(7-10-25,8-11-25)12-16-33-14-4-20-21(5-15-33)36-23(31-20)35-17-26(27,28)29/h2-3,13H,4-12,14-17H2,1H3,(H,32,34)
• InChIKey: AXZLMPRGGDXHFB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide?

The IUPAC name of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide (CID 155347550) is 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide is Cc1ncccc1C(=O)NC12CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)(CC1)CC2.

What is the InChIKey of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide?

The InChIKey is AXZLMPRGGDXHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2S/c1-18-19(3-2-13-30-18)22(34)32-25-9-6-24(7-10-25,8-11-25)12-16-33-14-4-20-21(5-15-33)36-23(31-20)35-17-26(27,28)29/h2-3,13H,4-12,14-17H2,1H3,(H,32,34).

What are the key properties of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide?

2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide has a molecular weight of 522.64 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]pyridine-3-carboxamide is sourced from PubChem (CID 155347550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).