3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

C25H27F3N4O3S — CID 134328275

About 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (PubChem CID 134328275) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 134328275
• Molecular Formula: C25H27F3N4O3S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
• SMILES: CC(C)c1cnc(-c2cc(OC[C@H]3CCOC3)cc(C(=O)NC(C)c3ccc(C(F)(F)F)nn3)c2)s1
• InChI: InChI=1S/C25H27F3N4O3S/c1-14(2)21-11-29-24(36-21)18-8-17(9-19(10-18)35-13-16-6-7-34-12-16)23(33)30-15(3)20-4-5-22(32-31-20)25(26,27)28/h4-5,8-11,14-16H,6-7,12-13H2,1-3H3,(H,30,33)/t15?,16-/m0/s1
• InChIKey: ZWFOSAQPAKMJAC-LYKKTTPLSA-N
• XLogP: 5.65
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

The IUPAC name of 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (CID 134328275) is 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

What is the SMILES notation for 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

The canonical SMILES for 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is CC(C)c1cnc(-c2cc(OC[C@H]3CCOC3)cc(C(=O)NC(C)c3ccc(C(F)(F)F)nn3)c2)s1.

What is the InChIKey of 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

The InChIKey is ZWFOSAQPAKMJAC-LYKKTTPLSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-14(2)21-11-29-24(36-21)18-8-17(9-19(10-18)35-13-16-6-7-34-12-16)23(33)30-15(3)20-4-5-22(32-31-20)25(26,27)28/h4-5,8-11,14-16H,6-7,12-13H2,1-3H3,(H,30,33)/t15?,16-/m0/s1.

What are the key properties of 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide has a molecular weight of 520.58 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-oxolan-3-yl]methoxy]-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 134328275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).