tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C26H28N6O3S — CID 151455346

IUPACtert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OCc4ccccc4)ccc(-c4cscn4)n3n1)C2
InChIInChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)31-18-11-19(31)13-30(12-18)24-28-23-22(34-14-17-7-5-4-6-8-17)10-9-21(32(23)29-24)20-15-36-16-27-20/h4-10,15-16,18-19H,11-14H2,1-3H3
InChIKeyPHIJNMCPHUDONN-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 151455346) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID151455346
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Nametert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OCc4ccccc4)ccc(-c4cscn4)n3n1)C2
InChIInChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)31-18-11-19(31)13-30(12-18)24-28-23-22(34-14-17-7-5-4-6-8-17)10-9-21(32(23)29-24)20-15-36-16-27-20/h4-10,15-16,18-19H,11-14H2,1-3H3
InChIKeyPHIJNMCPHUDONN-UHFFFAOYSA-N
XLogP4.63
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(8-hydroxy-5-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381919
tert-butyl 3-(4-bromo-7-phenylmethoxy-1,3-benzothiazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 153381987
tert-butyl 3-[5-bromo-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381932
tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 150513592
tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395995
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl 3-(4-phenylmethoxy-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396302
tert-butyl 3-[5-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 150450955
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 162374027
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 151455346) is tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OCc4ccccc4)ccc(-c4cscn4)n3n1)C2.
What is the InChIKey of tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is PHIJNMCPHUDONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)31-18-11-19(31)13-30(12-18)24-28-23-22(34-14-17-7-5-4-6-8-17)10-9-21(32(23)29-24)20-15-36-16-27-20/h4-10,15-16,18-19H,11-14H2,1-3H3.
What are the key properties of tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-phenylmethoxy-5-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 151455346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).