[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone

C28H31F3N4OS — CID 66848332

About [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone

[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 66848332) has the molecular formula C28H31F3N4OS and a molecular weight of 528.64 g/mol. Its IUPAC name is [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

• Compound Name: [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone
• PubChem CID: 66848332
• Molecular Formula: C28H31F3N4OS
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.22
• IUPAC Name: [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone
• SMILES: Cc1ccc(-c2sc(C)nc2C(=O)N2CCC3(CCCC3)CC2CNc2ccc(C(F)(F)F)cn2)cc1
• InChI: InChI=1S/C28H31F3N4OS/c1-18-5-7-20(8-6-18)25-24(34-19(2)37-25)26(36)35-14-13-27(11-3-4-12-27)15-22(35)17-33-23-10-9-21(16-32-23)28(29,30)31/h5-10,16,22H,3-4,11-15,17H2,1-2H3,(H,32,33)
• InChIKey: XPTTXEOATMEAOO-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone?

The IUPAC name of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone (CID 66848332) is [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone.

What is the SMILES notation for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone?

The canonical SMILES for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone is Cc1ccc(-c2sc(C)nc2C(=O)N2CCC3(CCCC3)CC2CNc2ccc(C(F)(F)F)cn2)cc1.

What is the InChIKey of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone?

The InChIKey is XPTTXEOATMEAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4OS/c1-18-5-7-20(8-6-18)25-24(34-19(2)37-25)26(36)35-14-13-27(11-3-4-12-27)15-22(35)17-33-23-10-9-21(16-32-23)28(29,30)31/h5-10,16,22H,3-4,11-15,17H2,1-2H3,(H,32,33).

What are the key properties of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone?

[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 528.64 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[9-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 66848332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).