1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C31H39F3N6O4S — CID 144691604

About 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 144691604) has the molecular formula C31H39F3N6O4S and a molecular weight of 648.75 g/mol. Its IUPAC name is 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 144691604
• Molecular Formula: C31H39F3N6O4S
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.27
• IUPAC Name: 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCCOc1ccc(C2=C(CN3CCCCC3C)SC(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)N2)cc1C(F)(F)F
• InChI: InChI=1S/C31H39F3N6O4S/c1-3-14-44-24-8-7-21(15-22(24)31(32,33)34)27-25(18-40-11-5-4-6-19(40)2)45-30(37-27)38-28(41)23-16-36-26(17-35-23)39-12-9-20(10-13-39)29(42)43/h7-8,15-17,19-20,30,37H,3-6,9-14,18H2,1-2H3,(H,38,41)(H,42,43)
• InChIKey: WUESFJJFDNTJSA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 144691604) is 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCCOc1ccc(C2=C(CN3CCCCC3C)SC(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)N2)cc1C(F)(F)F.

What is the InChIKey of 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is WUESFJJFDNTJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O4S/c1-3-14-44-24-8-7-21(15-22(24)31(32,33)34)27-25(18-40-11-5-4-6-19(40)2)45-30(37-27)38-28(41)23-16-36-26(17-35-23)39-12-9-20(10-13-39)29(42)43/h7-8,15-17,19-20,30,37H,3-6,9-14,18H2,1-2H3,(H,38,41)(H,42,43).

What are the key properties of 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 648.75 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[(2-methylpiperidin-1-yl)methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144691604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).