3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

C23H23F3N4O4S — CID 121397642

About 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide

3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (PubChem CID 121397642) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 121397642
• Molecular Formula: C23H23F3N4O4S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.14
• IUPAC Name: 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(OC[C@@H]3COCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1
• InChI: InChI=1S/C23H23F3N4O4S/c1-13-10-27-22(35-13)16-7-15(8-17(9-16)34-12-18-11-32-5-6-33-18)21(31)28-14(2)19-3-4-20(30-29-19)23(24,25)26/h3-4,7-10,14,18H,5-6,11-12H2,1-2H3,(H,28,31)/t14-,18+/m1/s1
• InChIKey: PZDPWIRLHUGUOG-KDOFPFPSSA-N
• XLogP: 4.21
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

The IUPAC name of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide (CID 121397642) is 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide.

What is the SMILES notation for 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

The canonical SMILES for 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC[C@@H]3COCCO3)cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)nn3)c2)s1.

What is the InChIKey of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

The InChIKey is PZDPWIRLHUGUOG-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-13-10-27-22(35-13)16-7-15(8-17(9-16)34-12-18-11-32-5-6-33-18)21(31)28-14(2)19-3-4-20(30-29-19)23(24,25)26/h3-4,7-10,14,18H,5-6,11-12H2,1-2H3,(H,28,31)/t14-,18+/m1/s1.

What are the key properties of 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide?

3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide has a molecular weight of 508.52 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1,4-dioxan-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 121397642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).