tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate

C24H27N7O3 — CID 67388898

IUPACtert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)nn2)CC1
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-10-8-16(9-11-30)31-14-19(28-29-31)15-12-17(21(25)26-13-15)22-27-18-6-4-5-7-20(18)33-22/h4-7,12-14,16H,8-11H2,1-3H3,(H2,25,26)
InChIKeyHHYUBMMCUFAVRK-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 67388898) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
PubChem CID67388898
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Nametert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)nn2)CC1
InChIInChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-10-8-16(9-11-30)31-14-19(28-29-31)15-12-17(21(25)26-13-15)22-27-18-6-4-5-7-20(18)33-22/h4-7,12-14,16H,8-11H2,1-3H3,(H2,25,26)
InChIKeyHHYUBMMCUFAVRK-UHFFFAOYSA-N
XLogP4.30
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 118110212
3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid
CID 163221928
tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 178159522
1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
CID 42599839
tert-butyl 4-[4-[6-(tert-butylamino)-5-(6-hydroxy-1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 72725343
tert-butyl 4-[4-[6-amino-5-(3-chloro-1-benzofuran-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67520782
[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylpyrazol-1-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174629034
tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 154628056
3-(1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 42599605
tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 118110197
tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidine-1-carboxylate
CID 67324522
tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 142700980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate (CID 67388898) is tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HHYUBMMCUFAVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-24(2,3)34-23(32)30-10-8-16(9-11-30)31-14-19(28-29-31)15-12-17(21(25)26-13-15)22-27-18-6-4-5-7-20(18)33-22/h4-7,12-14,16H,8-11H2,1-3H3,(H2,25,26).
What are the key properties of tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67388898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).