tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate

C27H33ClN6O4S — CID 175947527

About tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 175947527) has the molecular formula C27H33ClN6O4S and a molecular weight of 573.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 175947527
• Molecular Formula: C27H33ClN6O4S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.20
• IUPAC Name: tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@@H](C[C@@H]3CCCCN3C(=O)OC(C)(C)C)c3cc(Cl)ccn3)s2)n1
• InChI: InChI=1S/C27H33ClN6O4S/c1-5-37-23-16-29-14-21(32-23)22-15-31-25(39-22)24(35)33-20(19-12-17(28)9-10-30-19)13-18-8-6-7-11-34(18)26(36)38-27(2,3)4/h9-10,12,14-16,18,20H,5-8,11,13H2,1-4H3,(H,33,35)/t18-,20-/m0/s1
• InChIKey: FOUIINQJYSRACT-ICSRJNTNSA-N
• XLogP: 5.70
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate (CID 175947527) is tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate is CCOc1cncc(-c2cnc(C(=O)N[C@@H](C[C@@H]3CCCCN3C(=O)OC(C)(C)C)c3cc(Cl)ccn3)s2)n1.

What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate?

The InChIKey is FOUIINQJYSRACT-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H33ClN6O4S/c1-5-37-23-16-29-14-21(32-23)22-15-31-25(39-22)24(35)33-20(19-12-17(28)9-10-30-19)13-18-8-6-7-11-34(18)26(36)38-27(2,3)4/h9-10,12,14-16,18,20H,5-8,11,13H2,1-4H3,(H,33,35)/t18-,20-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate?

tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 573.12 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2S)-2-(4-chloro-2-pyridinyl)-2-[[5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carbonyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 175947527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).