1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C29H34ClFN6O3S — CID 118641283

About 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118641283) has the molecular formula C29H34ClFN6O3S and a molecular weight of 601.15 g/mol. Its IUPAC name is 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118641283
• Molecular Formula: C29H34ClFN6O3S
• Molecular Weight: 601.15 g/mol
• Exact Mass: 600.21
• IUPAC Name: 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CC1(C)CCCN(Cc2sc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)nc2-c2ccc(Cl)c(CF)c2)C1
• InChI: InChI=1S/C29H34ClFN6O3S/c1-29(2)8-3-9-36(17-29)16-23-25(19-4-5-21(30)20(12-19)13-31)34-28(41-23)35-26(38)22-14-33-24(15-32-22)37-10-6-18(7-11-37)27(39)40/h4-5,12,14-15,18H,3,6-11,13,16-17H2,1-2H3,(H,39,40)(H,34,35,38)
• InChIKey: WXUZCSIGWNDHAV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.15
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118641283) is 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC1(C)CCCN(Cc2sc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)nc2-c2ccc(Cl)c(CF)c2)C1.

What is the InChIKey of 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is WXUZCSIGWNDHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O3S/c1-29(2)8-3-9-36(17-29)16-23-25(19-4-5-21(30)20(12-19)13-31)34-28(41-23)35-26(38)22-14-33-24(15-32-22)37-10-6-18(7-11-37)27(39)40/h4-5,12,14-15,18H,3,6-11,13,16-17H2,1-2H3,(H,39,40)(H,34,35,38).

What are the key properties of 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 601.15 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[4-chloro-3-(fluoromethyl)phenyl]-5-[(3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118641283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).