1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C25H26ClF3N6O3S2 — CID 118641301

About 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118641301) has the molecular formula C25H26ClF3N6O3S2 and a molecular weight of 615.10 g/mol. Its IUPAC name is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118641301
• Molecular Formula: C25H26ClF3N6O3S2
• Molecular Weight: 615.10 g/mol
• Exact Mass: 614.11
• IUPAC Name: 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: O=C(Nc1nc(-c2cc(Cl)cs2)c(CN2CCCC(C(F)(F)F)C2)s1)c1cnc(N2CCC(C(=O)O)CC2)cn1
• InChI: InChI=1S/C25H26ClF3N6O3S2/c26-16-8-18(39-13-16)21-19(12-34-5-1-2-15(11-34)25(27,28)29)40-24(32-21)33-22(36)17-9-31-20(10-30-17)35-6-3-14(4-7-35)23(37)38/h8-10,13-15H,1-7,11-12H2,(H,37,38)(H,32,33,36)
• InChIKey: UACSTFQFJMTNCH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.10
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118641301) is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-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-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cc(Cl)cs2)c(CN2CCCC(C(F)(F)F)C2)s1)c1cnc(N2CCC(C(=O)O)CC2)cn1.

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

The InChIKey is UACSTFQFJMTNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3S2/c26-16-8-18(39-13-16)21-19(12-34-5-1-2-15(11-34)25(27,28)29)40-24(32-21)33-22(36)17-9-31-20(10-30-17)35-6-3-14(4-7-35)23(37)38/h8-10,13-15H,1-7,11-12H2,(H,37,38)(H,32,33,36).

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

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 615.10 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118641301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).