1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C28H32Cl2N6O4S — CID 144691552

About 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 144691552) has the molecular formula C28H32Cl2N6O4S and a molecular weight of 619.58 g/mol. Its IUPAC name is 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 144691552
• Molecular Formula: C28H32Cl2N6O4S
• Molecular Weight: 619.58 g/mol
• Exact Mass: 618.16
• IUPAC Name: 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: COc1c(Cl)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCCC2C)cc1Cl
• InChI: InChI=1S/C28H32Cl2N6O4S/c1-16-5-3-4-8-36(16)15-22-24(18-11-19(29)25(40-2)20(30)12-18)33-28(41-22)34-26(37)21-13-32-23(14-31-21)35-9-6-17(7-10-35)27(38)39/h11-14,16-17H,3-10,15H2,1-2H3,(H,38,39)(H,33,34,37)
• InChIKey: VWNOKBHVQQDHHX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 144691552) is 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-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-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1c(Cl)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCCC2C)cc1Cl.

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

The InChIKey is VWNOKBHVQQDHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O4S/c1-16-5-3-4-8-36(16)15-22-24(18-11-19(29)25(40-2)20(30)12-18)33-28(41-22)34-26(37)21-13-32-23(14-31-21)35-9-6-17(7-10-35)27(38)39/h11-14,16-17H,3-10,15H2,1-2H3,(H,38,39)(H,33,34,37).

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

1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 619.58 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144691552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).