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

C22H27BrN6O2S — CID 169080176

IUPACtert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
SMILESCc1nc(N2CCC3(CC2)Cc2ncsc2[C@H]3NC(=O)OC(C)(C)C)c2ccnn2c1Br
InChIInChI=1S/C22H27BrN6O2S/c1-13-18(23)29-15(5-8-25-29)19(26-13)28-9-6-22(7-10-28)11-14-16(32-12-24-14)17(22)27-20(30)31-21(2,3)4/h5,8,12,17H,6-7,9-11H2,1-4H3,(H,27,30)/t17-/m1/s1
InChIKeyKQRFDAJZTZTVTE-QGZVFWFLSA-N
MW519.47 g/mol
LogP4.67
Rot. Bonds2

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

tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate (PubChem CID 169080176) has the molecular formula C22H27BrN6O2S and a molecular weight of 519.47 g/mol. Its IUPAC name is tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
PubChem CID169080176
Molecular FormulaC22H27BrN6O2S
Molecular Weight519.47 g/mol
Exact Mass518.11
IUPAC Nametert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
SMILESCc1nc(N2CCC3(CC2)Cc2ncsc2[C@H]3NC(=O)OC(C)(C)C)c2ccnn2c1Br
InChIInChI=1S/C22H27BrN6O2S/c1-13-18(23)29-15(5-8-25-29)19(26-13)28-9-6-22(7-10-28)11-14-16(32-12-24-14)17(22)27-20(30)31-21(2,3)4/h5,8,12,17H,6-7,9-11H2,1-4H3,(H,27,30)/t17-/m1/s1
InChIKeyKQRFDAJZTZTVTE-QGZVFWFLSA-N
XLogP4.67
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
(R)-N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-2-(difluoromethyl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 168943992
N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-3-methoxyspiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 168944090
tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate
CID 162383109
tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 169099787
methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
CID 149011664
methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
CID 155774173
tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
CID 166465234
5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylic acid
CID 175463003
tert-butyl N-[(4S)-1'-pyrimidin-2-ylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate
CID 171768820
methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate
CID 155774243
tert-butyl N-[(1S)-1'-(6-bromo-1,2,4-triazin-3-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
CID 155623276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate (CID 169080176) is tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate is Cc1nc(N2CCC3(CC2)Cc2ncsc2[C@H]3NC(=O)OC(C)(C)C)c2ccnn2c1Br.
What is the InChIKey of tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate?
The InChIKey is KQRFDAJZTZTVTE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27BrN6O2S/c1-13-18(23)29-15(5-8-25-29)19(26-13)28-9-6-22(7-10-28)11-14-16(32-12-24-14)17(22)27-20(30)31-21(2,3)4/h5,8,12,17H,6-7,9-11H2,1-4H3,(H,27,30)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate?
tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate has a molecular weight of 519.47 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate is sourced from PubChem (CID 169080176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).