3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

C22H23F3N4O3S — CID 134328203

About 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (PubChem CID 134328203) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 134328203
• Molecular Formula: C22H23F3N4O3S
• Molecular Weight: 480.51 g/mol
• Exact Mass: 480.14
• IUPAC Name: 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(OC(C)C(C)O)cc(C(=O)NC(C)c3ccc(C(F)(F)F)nn3)c2)s1
• InChI: InChI=1S/C22H23F3N4O3S/c1-11-10-26-21(33-11)16-7-15(8-17(9-16)32-14(4)13(3)30)20(31)27-12(2)18-5-6-19(29-28-18)22(23,24)25/h5-10,12-14,30H,1-4H3,(H,27,31)
• InChIKey: LMHZXBDHIYABCN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

The IUPAC name of 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (CID 134328203) is 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

What is the SMILES notation for 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

The canonical SMILES for 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC(C)C(C)O)cc(C(=O)NC(C)c3ccc(C(F)(F)F)nn3)c2)s1.

What is the InChIKey of 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

The InChIKey is LMHZXBDHIYABCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-11-10-26-21(33-11)16-7-15(8-17(9-16)32-14(4)13(3)30)20(31)27-12(2)18-5-6-19(29-28-18)22(23,24)25/h5-10,12-14,30H,1-4H3,(H,27,31).

What are the key properties of 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide has a molecular weight of 480.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxybutan-2-yloxy)-5-(5-methyl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 134328203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).