1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate

C22H29BrN6O2S — CID 168944216

About 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate

1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate (PubChem CID 168944216) has the molecular formula C22H29BrN6O2S and a molecular weight of 521.49 g/mol. Its IUPAC name is 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate.

Molecular Properties

• Compound Name: 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate
• PubChem CID: 168944216
• Molecular Formula: C22H29BrN6O2S
• Molecular Weight: 521.49 g/mol
• Exact Mass: 520.13
• IUPAC Name: 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate
• SMILES: CC(C)(C)OC(N)=O.Cc1nc(N2CCC3(CC2)Cc2ncsc2C3)c2ccnn2c1Br
• InChI: InChI=1S/C17H18BrN5S.C5H11NO2/c1-11-15(18)23-13(2-5-20-23)16(21-11)22-6-3-17(4-7-22)8-12-14(9-17)24-10-19-12;1-5(2,3)8-4(6)7/h2,5,10H,3-4,6-9H2,1H3;1-3H3,(H2,6,7)
• InChIKey: JSYLFEPPGNJGOU-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate?

The IUPAC name of 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate (CID 168944216) is 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate.

What is the SMILES notation for 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate?

The canonical SMILES for 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate is CC(C)(C)OC(N)=O.Cc1nc(N2CCC3(CC2)Cc2ncsc2C3)c2ccnn2c1Br.

What is the InChIKey of 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate?

The InChIKey is JSYLFEPPGNJGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5S.C5H11NO2/c1-11-15(18)23-13(2-5-20-23)16(21-11)22-6-3-17(4-7-22)8-12-14(9-17)24-10-19-12;1-5(2,3)8-4(6)7/h2,5,10H,3-4,6-9H2,1H3;1-3H3,(H2,6,7).

What are the key properties of 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate?

1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate has a molecular weight of 521.49 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine];tert-butyl carbamate is sourced from PubChem (CID 168944216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).