1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C29H34ClN5O3S — CID 159858887

About 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 159858887) has the molecular formula C29H34ClN5O3S and a molecular weight of 568.14 g/mol. Its IUPAC name is 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 159858887
• Molecular Formula: C29H34ClN5O3S
• Molecular Weight: 568.14 g/mol
• Exact Mass: 567.21
• IUPAC Name: 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C29H34ClN5O3S/c1-3-21-5-4-10-35(21)17-25-28(20-7-6-18(2)22(30)13-20)33-27(39-25)14-24(36)23-15-32-26(16-31-23)34-11-8-19(9-12-34)29(37)38/h6-7,13,15-16,19,21H,3-5,8-12,14,17H2,1-2H3,(H,37,38)/t21-/m1/s1
• InChIKey: JUQAPGFXSBIRJQ-OAQYLSRUSA-N
• XLogP: 5.66
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.14
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 159858887) is 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(Cl)c1.

What is the InChIKey of 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is JUQAPGFXSBIRJQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34ClN5O3S/c1-3-21-5-4-10-35(21)17-25-28(20-7-6-18(2)22(30)13-20)33-27(39-25)14-24(36)23-15-32-26(16-31-23)34-11-8-19(9-12-34)29(37)38/h6-7,13,15-16,19,21H,3-5,8-12,14,17H2,1-2H3,(H,37,38)/t21-/m1/s1.

What are the key properties of 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 568.14 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).