3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C25H26F3N5O3S — CID 134327862

About 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 134327862) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 134327862
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(OC3C4CNCC3COC4)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C25H26F3N5O3S/c1-13-6-30-23(37-13)16-3-15(4-20(5-16)36-21-18-7-29-8-19(21)12-35-11-18)22(34)33-14(2)17-9-31-24(32-10-17)25(26,27)28/h3-6,9-10,14,18-19,21,29H,7-8,11-12H2,1-2H3,(H,33,34)
• InChIKey: ZBSQPMMOHRBAAB-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 134327862) is 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC3C4CNCC3COC4)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is ZBSQPMMOHRBAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-13-6-30-23(37-13)16-3-15(4-20(5-16)36-21-18-7-29-8-19(21)12-35-11-18)22(34)33-14(2)17-9-31-24(32-10-17)25(26,27)28/h3-6,9-10,14,18-19,21,29H,7-8,11-12H2,1-2H3,(H,33,34).

What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 533.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-(3-oxa-7-azabicyclo[3.3.1]nonan-9-yloxy)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 134327862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).