(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone

C24H22FN5O2S — CID 171743907

IUPAC(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ncccn3)c(F)cc12
InChIInChI=1S/C24H22FN5O2S/c1-12-16-9-19(25)17(10-20(16)32-29-12)22-18(23-27-5-2-6-28-23)11-21(33-22)24(31)30-14-3-4-15(30)8-13(26)7-14/h2,5-6,9-11,13-15H,3-4,7-8,26H2,1H3
InChIKeyJGERPDDLINXIED-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.56
Rot. Bonds3

About (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone (PubChem CID 171743907) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone.

Molecular Properties

Compound Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone
PubChem CID171743907
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ncccn3)c(F)cc12
InChIInChI=1S/C24H22FN5O2S/c1-12-16-9-19(25)17(10-20(16)32-29-12)22-18(23-27-5-2-6-28-23)11-21(33-22)24(31)30-14-3-4-15(30)8-13(26)7-14/h2,5-6,9-11,13-15H,3-4,7-8,26H2,1H3
InChIKeyJGERPDDLINXIED-UHFFFAOYSA-N
XLogP4.56
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone?
The IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone (CID 171743907) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone.
What is the SMILES notation for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone?
The canonical SMILES for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone is Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ncccn3)c(F)cc12.
What is the InChIKey of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone?
The InChIKey is JGERPDDLINXIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-12-16-9-19(25)17(10-20(16)32-29-12)22-18(23-27-5-2-6-28-23)11-21(33-22)24(31)30-14-3-4-15(30)8-13(26)7-14/h2,5-6,9-11,13-15H,3-4,7-8,26H2,1H3.
What are the key properties of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone?
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone has a molecular weight of 463.54 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-2-ylthiophen-2-yl]methanone is sourced from PubChem (CID 171743907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).