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

C26H24FN3O2S — CID 171743676

IUPAC(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-phenylthiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccccc3)c(F)cc12
InChIInChI=1S/C26H24FN3O2S/c1-14-19-11-22(27)21(12-23(19)32-29-14)25-20(15-5-3-2-4-6-15)13-24(33-25)26(31)30-17-7-8-18(30)10-16(28)9-17/h2-6,11-13,16-18H,7-10,28H2,1H3
InChIKeySZAULASJNIKKNS-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.77
Rot. Bonds3

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

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-phenylthiophen-2-yl]methanone (PubChem CID 171743676) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 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-phenylthiophen-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-phenylthiophen-2-yl]methanone
PubChem CID171743676
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-phenylthiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccccc3)c(F)cc12
InChIInChI=1S/C26H24FN3O2S/c1-14-19-11-22(27)21(12-23(19)32-29-14)25-20(15-5-3-2-4-6-15)13-24(33-25)26(31)30-17-7-8-18(30)10-16(28)9-17/h2-6,11-13,16-18H,7-10,28H2,1H3
InChIKeySZAULASJNIKKNS-UHFFFAOYSA-N
XLogP5.77
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-phenylthiophen-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-phenylthiophen-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-phenylthiophen-2-yl]methanone (CID 171743676) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-phenylthiophen-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-phenylthiophen-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-phenylthiophen-2-yl]methanone is Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccccc3)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-phenylthiophen-2-yl]methanone?
The InChIKey is SZAULASJNIKKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-14-19-11-22(27)21(12-23(19)32-29-14)25-20(15-5-3-2-4-6-15)13-24(33-25)26(31)30-17-7-8-18(30)10-16(28)9-17/h2-6,11-13,16-18H,7-10,28H2,1H3.
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-phenylthiophen-2-yl]methanone?
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-phenylthiophen-2-yl]methanone has a molecular weight of 461.56 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylthiophen-2-yl]methanone is sourced from PubChem (CID 171743676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).