tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate

C21H27N5O2S — CID 155985601

About tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate

tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 155985601) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate
• PubChem CID: 155985601
• Molecular Formula: C21H27N5O2S
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.19
• IUPAC Name: tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate
• SMILES: Cc1cnc(Nc2nc(C3CCCCN3C(=O)OC(C)(C)C)cn3cccc23)s1
• InChI: InChI=1S/C21H27N5O2S/c1-14-12-22-19(29-14)24-18-17-9-7-10-25(17)13-15(23-18)16-8-5-6-11-26(16)20(27)28-21(2,3)4/h7,9-10,12-13,16H,5-6,8,11H2,1-4H3,(H,22,23,24)
• InChIKey: MCECUUGROZPQQB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 155985601) is tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate is Cc1cnc(Nc2nc(C3CCCCN3C(=O)OC(C)(C)C)cn3cccc23)s1.

What is the InChIKey of tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate?

The InChIKey is MCECUUGROZPQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-14-12-22-19(29-14)24-18-17-9-7-10-25(17)13-15(23-18)16-8-5-6-11-26(16)20(27)28-21(2,3)4/h7,9-10,12-13,16H,5-6,8,11H2,1-4H3,(H,22,23,24).

What are the key properties of tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate?

tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 413.55 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155985601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).