3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine

C21H24N6OS — CID 69234645

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine
SMILESCOc1ccc(-c2nccs2)nc1Nc1ncc(N)cc1C1CN2CCC1CC2
InChIInChI=1S/C21H24N6OS/c1-28-18-3-2-17(21-23-6-9-29-21)25-20(18)26-19-15(10-14(22)11-24-19)16-12-27-7-4-13(16)5-8-27/h2-3,6,9-11,13,16H,4-5,7-8,12,22H2,1H3,(H,24,25,26)
InChIKeyDGSXOUAXJVISLB-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.74
Rot. Bonds5

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine

3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine (PubChem CID 69234645) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine
PubChem CID69234645
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine
SMILESCOc1ccc(-c2nccs2)nc1Nc1ncc(N)cc1C1CN2CCC1CC2
InChIInChI=1S/C21H24N6OS/c1-28-18-3-2-17(21-23-6-9-29-21)25-20(18)26-19-15(10-14(22)11-24-19)16-12-27-7-4-13(16)5-8-27/h2-3,6,9-11,13,16H,4-5,7-8,12,22H2,1H3,(H,24,25,26)
InChIKeyDGSXOUAXJVISLB-UHFFFAOYSA-N
XLogP3.74
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine (CID 69234645) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine is COc1ccc(-c2nccs2)nc1Nc1ncc(N)cc1C1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine?
The InChIKey is DGSXOUAXJVISLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-28-18-3-2-17(21-23-6-9-29-21)25-20(18)26-19-15(10-14(22)11-24-19)16-12-27-7-4-13(16)5-8-27/h2-3,6,9-11,13,16H,4-5,7-8,12,22H2,1H3,(H,24,25,26).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine?
3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine has a molecular weight of 408.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine is sourced from PubChem (CID 69234645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).