[2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

C27H34ClN5O5S — CID 91421891

About [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

[2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 91421891) has the molecular formula C27H34ClN5O5S and a molecular weight of 576.12 g/mol. Its IUPAC name is [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
• PubChem CID: 91421891
• Molecular Formula: C27H34ClN5O5S
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.20
• IUPAC Name: [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1)NC(=O)[C@H]1NCCS1
• InChI: InChI=1S/C27H34ClN5O5S/c1-27(2,3)38-25(35)20(31-23(34)24-30-10-15-39-24)17-18-7-8-21(19(28)16-18)37-26(36)33-13-11-32(12-14-33)22-6-4-5-9-29-22/h4-9,16,20,24,30H,10-15,17H2,1-3H3,(H,31,34)/t20-,24-/m0/s1
• InChIKey: ZPPRGXJLIBLKHN-RDPSFJRHSA-N
• XLogP: 3.09
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?

The IUPAC name of [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (CID 91421891) is [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

What is the SMILES notation for [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?

The canonical SMILES for [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1)NC(=O)[C@H]1NCCS1.

What is the InChIKey of [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?

The InChIKey is ZPPRGXJLIBLKHN-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H34ClN5O5S/c1-27(2,3)38-25(35)20(31-23(34)24-30-10-15-39-24)17-18-7-8-21(19(28)16-18)37-26(36)33-13-11-32(12-14-33)22-6-4-5-9-29-22/h4-9,16,20,24,30H,10-15,17H2,1-3H3,(H,31,34)/t20-,24-/m0/s1.

What are the key properties of [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?

[2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 576.12 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 91421891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).