3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide

C32H34FN5O2S — CID 123255163

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide
SMILESCC1(F)CCN(Cc2cnc3sc(-c4ccccc4NC(=O)c4cccc(OC5CN6CCC5CC6)c4)nc3c2)C1
InChIInChI=1S/C32H34FN5O2S/c1-32(33)11-14-38(20-32)18-21-15-27-31(34-17-21)41-30(36-27)25-7-2-3-8-26(25)35-29(39)23-5-4-6-24(16-23)40-28-19-37-12-9-22(28)10-13-37/h2-8,15-17,22,28H,9-14,18-20H2,1H3,(H,35,39)
InChIKeyUALMSNZTEDNNIA-UHFFFAOYSA-N
MW571.72 g/mol
LogP6.02
Rot. Bonds7

About 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide

3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide (PubChem CID 123255163) has the molecular formula C32H34FN5O2S and a molecular weight of 571.72 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide
PubChem CID123255163
Molecular FormulaC32H34FN5O2S
Molecular Weight571.72 g/mol
Exact Mass571.24
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide
SMILESCC1(F)CCN(Cc2cnc3sc(-c4ccccc4NC(=O)c4cccc(OC5CN6CCC5CC6)c4)nc3c2)C1
InChIInChI=1S/C32H34FN5O2S/c1-32(33)11-14-38(20-32)18-21-15-27-31(34-17-21)41-30(36-27)25-7-2-3-8-26(25)35-29(39)23-5-4-6-24(16-23)40-28-19-37-12-9-22(28)10-13-37/h2-8,15-17,22,28H,9-14,18-20H2,1H3,(H,35,39)
InChIKeyUALMSNZTEDNNIA-UHFFFAOYSA-N
XLogP6.02
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide (CID 123255163) is 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide is CC1(F)CCN(Cc2cnc3sc(-c4ccccc4NC(=O)c4cccc(OC5CN6CCC5CC6)c4)nc3c2)C1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide?
The InChIKey is UALMSNZTEDNNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O2S/c1-32(33)11-14-38(20-32)18-21-15-27-31(34-17-21)41-30(36-27)25-7-2-3-8-26(25)35-29(39)23-5-4-6-24(16-23)40-28-19-37-12-9-22(28)10-13-37/h2-8,15-17,22,28H,9-14,18-20H2,1H3,(H,35,39).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide?
3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide has a molecular weight of 571.72 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-N-[2-[6-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 123255163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).