4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile

C31H30F2N4O2S — CID 165141547

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCCCCCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C31H30F2N4O2S/c1-2-3-4-5-27-24-13-26(33)23(14-28(24)39-36-27)30-22(17-6-7-18(16-34)25(32)10-17)15-29(40-30)31(38)37-20-8-9-21(37)12-19(35)11-20/h6-7,10,13-15,19-21H,2-5,8-9,11-12,35H2,1H3
InChIKeyAZGJPBYEFBKPLT-UHFFFAOYSA-N
MW560.67 g/mol
LogP7.20
Rot. Bonds7

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 165141547) has the molecular formula C31H30F2N4O2S and a molecular weight of 560.67 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID165141547
Molecular FormulaC31H30F2N4O2S
Molecular Weight560.67 g/mol
Exact Mass560.21
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCCCCCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C31H30F2N4O2S/c1-2-3-4-5-27-24-13-26(33)23(14-28(24)39-36-27)30-22(17-6-7-18(16-34)25(32)10-17)15-29(40-30)31(38)37-20-8-9-21(37)12-19(35)11-20/h6-7,10,13-15,19-21H,2-5,8-9,11-12,35H2,1H3
InChIKeyAZGJPBYEFBKPLT-UHFFFAOYSA-N
XLogP7.20
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile (CID 165141547) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile is CCCCCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc12.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is AZGJPBYEFBKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O2S/c1-2-3-4-5-27-24-13-26(33)23(14-28(24)39-36-27)30-22(17-6-7-18(16-34)25(32)10-17)15-29(40-30)31(38)37-20-8-9-21(37)12-19(35)11-20/h6-7,10,13-15,19-21H,2-5,8-9,11-12,35H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 560.67 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-pentyl-1,2-benzoxazol-6-yl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 165141547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).