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

C30H38N6O4S — CID 118630552

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

1-[5-[[4-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630552) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-[5-[[4-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-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-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118630552
• Molecular Formula: C30H38N6O4S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.27
• IUPAC Name: 1-[5-[[4-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: COc1c(C)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc1C
• InChI: InChI=1S/C30H38N6O4S/c1-18-13-22(14-19(2)27(18)40-4)26-24(17-36-10-6-5-7-20(36)3)41-30(33-26)34-28(37)23-15-32-25(16-31-23)35-11-8-21(9-12-35)29(38)39/h13-16,20-21H,5-12,17H2,1-4H3,(H,38,39)(H,33,34,37)/t20-/m1/s1
• InChIKey: OKMVGQIYJFVDAR-HXUWFJFHSA-N
• XLogP: 5.15
• 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	578.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-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-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630552) is 1-[5-[[4-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-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-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-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-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1c(C)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc1C.

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

The InChIKey is OKMVGQIYJFVDAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-18-13-22(14-19(2)27(18)40-4)26-24(17-36-10-6-5-7-20(36)3)41-30(33-26)34-28(37)23-15-32-25(16-31-23)35-11-8-21(9-12-35)29(38)39/h13-16,20-21H,5-12,17H2,1-4H3,(H,38,39)(H,33,34,37)/t20-/m1/s1.

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

1-[5-[[4-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 578.74 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(4-methoxy-3,5-dimethylphenyl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).