N-[2-(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

C30H29F3N6O3S — CID 156801103

About N-[2-(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-(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 156801103) has the molecular formula C30H29F3N6O3S and a molecular weight of 610.66 g/mol. Its IUPAC name is N-[2-(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-(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: 156801103
• Molecular Formula: C30H29F3N6O3S
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.20
• IUPAC Name: N-[2-(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: O=C(Cc1csc(-c2ccnnc2)n1)Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCOC2(CCNCC2)C1
• InChI: InChI=1S/C30H29F3N6O3S/c31-30(32,33)26-24(42-22-4-2-1-3-5-22)7-6-23(27(26)39-14-15-41-29(19-39)9-12-34-13-10-29)38-25(40)16-21-18-43-28(37-21)20-8-11-35-36-17-20/h1-8,11,17-18,34H,9-10,12-16,19H2,(H,38,40)
• InChIKey: HPIGSCQTVUQLOA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(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-(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 156801103) is N-[2-(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-(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-(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 O=C(Cc1csc(-c2ccnnc2)n1)Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCOC2(CCNCC2)C1.

What is the InChIKey of N-[2-(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 HPIGSCQTVUQLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3S/c31-30(32,33)26-24(42-22-4-2-1-3-5-22)7-6-23(27(26)39-14-15-41-29(19-39)9-12-34-13-10-29)38-25(40)16-21-18-43-28(37-21)20-8-11-35-36-17-20/h1-8,11,17-18,34H,9-10,12-16,19H2,(H,38,40).

What are the key properties of N-[2-(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-(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 610.66 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(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 156801103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).