2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal

C23H31F3N6OS — CID 174639206

About 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal

2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (PubChem CID 174639206) has the molecular formula C23H31F3N6OS and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.

Molecular Properties

• Compound Name: 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
• PubChem CID: 174639206
• Molecular Formula: C23H31F3N6OS
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.22
• IUPAC Name: 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal
• SMILES: CC(=NN1CCCCC1)c1csc(C2CCN(C(C=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1
• InChI: InChI=1S/C23H31F3N6OS/c1-16-12-21(23(24,25)26)29-32(16)13-19(14-33)30-10-6-18(7-11-30)22-27-20(15-34-22)17(2)28-31-8-4-3-5-9-31/h12,14-15,18-19H,3-11,13H2,1-2H3
• InChIKey: SXCJJLUSDSGZPP-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 66.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?

The IUPAC name of 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal (CID 174639206) is 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal.

What is the SMILES notation for 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?

The canonical SMILES for 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal is CC(=NN1CCCCC1)c1csc(C2CCN(C(C=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1.

What is the InChIKey of 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?

The InChIKey is SXCJJLUSDSGZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6OS/c1-16-12-21(23(24,25)26)29-32(16)13-19(14-33)30-10-6-18(7-11-30)22-27-20(15-34-22)17(2)28-31-8-4-3-5-9-31/h12,14-15,18-19H,3-11,13H2,1-2H3.

What are the key properties of 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal?

2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal has a molecular weight of 496.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(C-methyl-N-piperidin-1-ylcarbonimidoyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanal is sourced from PubChem (CID 174639206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).