[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone

C45H46N8O5S — CID 159734870

IUPAC[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone
SMILESCc1ccc(OC2CC3CCC2N(C(=O)c2cccnc2-c2ncco2)C3)nc1.Cc1ccc(OC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2nccs2)C3)nc1
InChIInChI=1S/C23H24N4O2S.C22H22N4O3/c1-14-3-6-20(25-11-14)29-19-10-16-4-5-18(19)27(13-16)23(28)21-17(9-15(2)12-26-21)22-24-7-8-30-22;1-14-4-7-19(25-12-14)29-18-11-15-5-6-17(18)26(13-15)22(27)16-3-2-8-23-20(16)21-24-9-10-28-21/h3,6-9,11-12,16,18-19H,4-5,10,13H2,1-2H3;2-4,7-10,12,15,17-18H,5-6,11,13H2,1H3
InChIKeyNBRZHKOLCNMHHF-UHFFFAOYSA-N
MW810.98 g/mol
LogP7.80
Rot. Bonds8

About [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone

[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone (PubChem CID 159734870) has the molecular formula C45H46N8O5S and a molecular weight of 810.98 g/mol. Its IUPAC name is [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone
PubChem CID159734870
Molecular FormulaC45H46N8O5S
Molecular Weight810.98 g/mol
Exact Mass810.33
IUPAC Name[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone
SMILESCc1ccc(OC2CC3CCC2N(C(=O)c2cccnc2-c2ncco2)C3)nc1.Cc1ccc(OC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2nccs2)C3)nc1
InChIInChI=1S/C23H24N4O2S.C22H22N4O3/c1-14-3-6-20(25-11-14)29-19-10-16-4-5-18(19)27(13-16)23(28)21-17(9-15(2)12-26-21)22-24-7-8-30-22;1-14-4-7-19(25-12-14)29-18-11-15-5-6-17(18)26(13-15)22(27)16-3-2-8-23-20(16)21-24-9-10-28-21/h3,6-9,11-12,16,18-19H,4-5,10,13H2,1-2H3;2-4,7-10,12,15,17-18H,5-6,11,13H2,1H3
InChIKeyNBRZHKOLCNMHHF-UHFFFAOYSA-N
XLogP7.80
TPSA149.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone?
The IUPAC name of [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone (CID 159734870) is [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone is Cc1ccc(OC2CC3CCC2N(C(=O)c2cccnc2-c2ncco2)C3)nc1.Cc1ccc(OC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2nccs2)C3)nc1.
What is the InChIKey of [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone?
The InChIKey is NBRZHKOLCNMHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S.C22H22N4O3/c1-14-3-6-20(25-11-14)29-19-10-16-4-5-18(19)27(13-16)23(28)21-17(9-15(2)12-26-21)22-24-7-8-30-22;1-14-4-7-19(25-12-14)29-18-11-15-5-6-17(18)26(13-15)22(27)16-3-2-8-23-20(16)21-24-9-10-28-21/h3,6-9,11-12,16,18-19H,4-5,10,13H2,1-2H3;2-4,7-10,12,15,17-18H,5-6,11,13H2,1H3.
What are the key properties of [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone?
[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone has a molecular weight of 810.98 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[5-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]methanone;[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(1,3-oxazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 159734870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).