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

C28H31Cl2N5O3S — CID 159247909

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

1-[5-[2-[4-(3,5-dichlorophenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 159247909) has the molecular formula C28H31Cl2N5O3S and a molecular weight of 588.56 g/mol. Its IUPAC name is 1-[5-[2-[4-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 159247909
• Molecular Formula: C28H31Cl2N5O3S
• Molecular Weight: 588.56 g/mol
• Exact Mass: 587.15
• IUPAC Name: 1-[5-[2-[4-(3,5-dichlorophenyl)-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-c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H31Cl2N5O3S/c1-2-21-4-3-7-35(21)16-24-27(18-10-19(29)12-20(30)11-18)33-26(39-24)13-23(36)22-14-32-25(15-31-22)34-8-5-17(6-9-34)28(37)38/h10-12,14-15,17,21H,2-9,13,16H2,1H3,(H,37,38)/t21-/m1/s1
• InChIKey: KUXJVFLNVVSWCT-OAQYLSRUSA-N
• XLogP: 6.01
• 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	588.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 159247909) is 1-[5-[2-[4-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-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-c1cc(Cl)cc(Cl)c1.

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

The InChIKey is KUXJVFLNVVSWCT-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31Cl2N5O3S/c1-2-21-4-3-7-35(21)16-24-27(18-10-19(29)12-20(30)11-18)33-26(39-24)13-23(36)22-14-32-25(15-31-22)34-8-5-17(6-9-34)28(37)38/h10-12,14-15,17,21H,2-9,13,16H2,1H3,(H,37,38)/t21-/m1/s1.

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

1-[5-[2-[4-(3,5-dichlorophenyl)-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 588.56 g/mol, XLogP of 6.01, 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-(3,5-dichlorophenyl)-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 159247909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).