N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C30H29F3N6O3S — CID 156788156

About N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 156788156) has the molecular formula C30H29F3N6O3S and a molecular weight of 610.66 g/mol. Its IUPAC name is N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 156788156
• Molecular Formula: C30H29F3N6O3S
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.20
• IUPAC Name: N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• SMILES: CN1CCC2(CC1)CN(c1c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c1C(F)(F)F)CCO2
• InChI: InChI=1S/C30H29F3N6O3S/c1-38-13-10-29(11-14-38)19-39(15-16-41-29)26-22(36-27(40)23-18-43-28(37-23)20-9-12-34-35-17-20)7-8-24(25(26)30(31,32)33)42-21-5-3-2-4-6-21/h2-9,12,17-18H,10-11,13-16,19H2,1H3,(H,36,40)
• InChIKey: JDBRPDUJJGPDEP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 156788156) is N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is CN1CCC2(CC1)CN(c1c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c1C(F)(F)F)CCO2.

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

The InChIKey is JDBRPDUJJGPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3S/c1-38-13-10-29(11-14-38)19-39(15-16-41-29)26-22(36-27(40)23-18-43-28(37-23)20-9-12-34-35-17-20)7-8-24(25(26)30(31,32)33)42-21-5-3-2-4-6-21/h2-9,12,17-18H,10-11,13-16,19H2,1H3,(H,36,40).

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

N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 610.66 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 156788156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).