2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid

C28H32Cl2N6O3S — CID 152784646

About 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 152784646) has the molecular formula C28H32Cl2N6O3S and a molecular weight of 603.58 g/mol. Its IUPAC name is 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
• PubChem CID: 152784646
• Molecular Formula: C28H32Cl2N6O3S
• Molecular Weight: 603.58 g/mol
• Exact Mass: 602.16
• IUPAC Name: 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
• SMILES: Cc1c(Cl)cc(-c2nc(CC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1Cl
• InChI: InChI=1S/C28H32Cl2N6O3S/c1-17-4-3-5-36(17)15-24-28(19-10-20(29)18(2)21(30)11-19)33-26(40-24)12-23(37)22-13-32-25(14-31-22)35-8-6-34(7-9-35)16-27(38)39/h10-11,13-14,17H,3-9,12,15-16H2,1-2H3,(H,38,39)/t17-/m1/s1
• InChIKey: RUMODWWZPYGILW-QGZVFWFLSA-N
• XLogP: 4.83
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid (CID 152784646) is 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid is Cc1c(Cl)cc(-c2nc(CC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1Cl.

What is the InChIKey of 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?

The InChIKey is RUMODWWZPYGILW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H32Cl2N6O3S/c1-17-4-3-5-36(17)15-24-28(19-10-20(29)18(2)21(30)11-19)33-26(40-24)12-23(37)22-13-32-25(14-31-22)35-8-6-34(7-9-35)16-27(38)39/h10-11,13-14,17H,3-9,12,15-16H2,1-2H3,(H,38,39)/t17-/m1/s1.

What are the key properties of 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?

2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 603.58 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 152784646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).