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

C24H22FN5O2S — CID 171743838

IUPAC(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3cncnc3)c(F)cc12
InChIInChI=1S/C24H22FN5O2S/c1-12-17-6-20(25)19(7-21(17)32-29-12)23-18(13-9-27-11-28-10-13)8-22(33-23)24(31)30-15-2-3-16(30)5-14(26)4-15/h6-11,14-16H,2-5,26H2,1H3
InChIKeyJEBQUBSQXBECFD-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-5-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-5-ylthiophen-2-yl]methanone (PubChem CID 171743838) 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-5-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-5-ylthiophen-2-yl]methanone
PubChem CID171743838
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-5-ylthiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3cncnc3)c(F)cc12
InChIInChI=1S/C24H22FN5O2S/c1-12-17-6-20(25)19(7-21(17)32-29-12)23-18(13-9-27-11-28-10-13)8-22(33-23)24(31)30-15-2-3-16(30)5-14(26)4-15/h6-11,14-16H,2-5,26H2,1H3
InChIKeyJEBQUBSQXBECFD-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-5-ylthiophen-2-yl]methanone with MolForge

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Related Compounds

2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)-1-(4-(5-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethanone
CID 1179317
4-({2-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-2-oxoethyl}thio)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 1285689
[4-[5-(3-Methyl-1,2-oxazol-5-yl)-2-(propan-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 92417772
US20240216357, Example 204
CID 171743716
US20240216357, Example 211
CID 171743907
US20240216357, Example 210
CID 171743937
US20240216357, Example 208
CID 171744053
7-[1-[3-(2-Fluorophenyl)-1,2-oxazol-5-yl]ethyl]-5-thieno[3,2-c]pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 134528393
(5-Amino-2-azatricyclo[3.2.1.03,6]octan-2-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-ylthiophen-2-yl]methanone
CID 174360191
[5-[2-[2-[5-(3-Amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]pyrimidin-4-yl]-5-fluoro-3-methyl-1,2-benzoxazol-2-ium-6-yl]-4-pyridin-2-ylthiophen-2-yl]-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 174364988
(6S,8R)-N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-3-[3-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]propanoylamino]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178138699
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24603690

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-5-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-5-ylthiophen-2-yl]methanone (CID 171743838) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyrimidin-5-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-5-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-5-ylthiophen-2-yl]methanone is Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3cncnc3)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-5-ylthiophen-2-yl]methanone?
The InChIKey is JEBQUBSQXBECFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-12-17-6-20(25)19(7-21(17)32-29-12)23-18(13-9-27-11-28-10-13)8-22(33-23)24(31)30-15-2-3-16(30)5-14(26)4-15/h6-11,14-16H,2-5,26H2,1H3.
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-5-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-5-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-5-ylthiophen-2-yl]methanone is sourced from PubChem (CID 171743838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).