tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H36N8O3S2 — CID 162492720

IUPACtert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1nc2sc(-c3cnc(-c4cnn(C5CCCCO5)c4)cn3)nc2s1)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H36N8O3S2/c1-29(2,3)40-28(38)37-18-8-9-19(37)12-20(11-18)35(4)27-34-26-25(42-27)33-24(41-26)22-15-30-21(14-31-22)17-13-32-36(16-17)23-7-5-6-10-39-23/h13-16,18-20,23H,5-12H2,1-4H3/t18-,19+,20?,23?
InChIKeyKHEGYJNIKOWOJH-MAODHWIISA-N
MW608.79 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 162492720) has the molecular formula C29H36N8O3S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID162492720
Molecular FormulaC29H36N8O3S2
Molecular Weight608.79 g/mol
Exact Mass608.24
IUPAC Nametert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1nc2sc(-c3cnc(-c4cnn(C5CCCCO5)c4)cn3)nc2s1)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H36N8O3S2/c1-29(2,3)40-28(38)37-18-8-9-19(37)12-20(11-18)35(4)27-34-26-25(42-27)33-24(41-26)22-15-30-21(14-31-22)17-13-32-36(16-17)23-7-5-6-10-39-23/h13-16,18-20,23H,5-12H2,1-4H3/t18-,19+,20?,23?
InChIKeyKHEGYJNIKOWOJH-MAODHWIISA-N
XLogP6.14
TPSA111.39 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[methyl-[2-[4-[1-(oxan-2-yl)pyrazol-4-yl]imidazol-1-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162492583
tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793057
tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793133
tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793088
tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 175871535
tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
CID 164753790
tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 165117272
(1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174048215
tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 162492712
tert-butyl 3-[(5-ethyl-1,3-oxazol-2-yl)methyl-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75431524
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175900446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 162492720) is tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(c1nc2sc(-c3cnc(-c4cnn(C5CCCCO5)c4)cn3)nc2s1)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KHEGYJNIKOWOJH-MAODHWIISA-N. The full InChI is InChI=1S/C29H36N8O3S2/c1-29(2,3)40-28(38)37-18-8-9-19(37)12-20(11-18)35(4)27-34-26-25(42-27)33-24(41-26)22-15-30-21(14-31-22)17-13-32-36(16-17)23-7-5-6-10-39-23/h13-16,18-20,23H,5-12H2,1-4H3/t18-,19+,20?,23?.
What are the key properties of tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 608.79 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 162492720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).