N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide

C33H35F3N6O4S — CID 156801111

About N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide

N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 156801111) has the molecular formula C33H35F3N6O4S and a molecular weight of 668.74 g/mol. Its IUPAC name is N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
• PubChem CID: 156801111
• Molecular Formula: C33H35F3N6O4S
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.24
• IUPAC Name: N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
• SMILES: COCCN1CCC2(CC1)CN(c1c(NC(=O)Cc3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c1C(F)(F)F)CCO2
• InChI: InChI=1S/C33H35F3N6O4S/c1-44-17-15-41-13-10-32(11-14-41)22-42(16-18-45-32)30-26(7-8-27(29(30)33(34,35)36)46-25-5-3-2-4-6-25)40-28(43)19-24-21-47-31(39-24)23-9-12-37-38-20-23/h2-9,12,20-21H,10-11,13-19,22H2,1H3,(H,40,43)
• InChIKey: XCGHFXUHOLTELV-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide (CID 156801111) is N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide.

What is the SMILES notation for N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide?

The canonical SMILES for N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide is COCCN1CCC2(CC1)CN(c1c(NC(=O)Cc3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c1C(F)(F)F)CCO2.

What is the InChIKey of N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide?

The InChIKey is XCGHFXUHOLTELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O4S/c1-44-17-15-41-13-10-32(11-14-41)22-42(16-18-45-32)30-26(7-8-27(29(30)33(34,35)36)46-25-5-3-2-4-6-25)40-28(43)19-24-21-47-31(39-24)23-9-12-37-38-20-23/h2-9,12,20-21H,10-11,13-19,22H2,1H3,(H,40,43).

What are the key properties of N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide?

N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 668.74 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 156801111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).