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

C29H27F3N6O3S — CID 156788174

About N-[2-(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-(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 156788174) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is N-[2-(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-(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: 156788174
• Molecular Formula: C29H27F3N6O3S
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[2-(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: O=C(Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCOC2(CCNCC2)C1)c1csc(-c2ccnnc2)n1
• InChI: InChI=1S/C29H27F3N6O3S/c30-29(31,32)24-23(41-20-4-2-1-3-5-20)7-6-21(25(24)38-14-15-40-28(18-38)9-12-33-13-10-28)36-26(39)22-17-42-27(37-22)19-8-11-34-35-16-19/h1-8,11,16-17,33H,9-10,12-15,18H2,(H,36,39)
• InChIKey: CGBGZQWCYALWES-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	5.62
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-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(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 156788174) is N-[2-(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-(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-(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 O=C(Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCOC2(CCNCC2)C1)c1csc(-c2ccnnc2)n1.

What is the InChIKey of N-[2-(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 CGBGZQWCYALWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3S/c30-29(31,32)24-23(41-20-4-2-1-3-5-20)7-6-21(25(24)38-14-15-40-28(18-38)9-12-33-13-10-28)36-26(39)22-17-42-27(37-22)19-8-11-34-35-16-19/h1-8,11,16-17,33H,9-10,12-15,18H2,(H,36,39).

What are the key properties of N-[2-(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-(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 596.64 g/mol, XLogP of 5.62, 6 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-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 156788174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).