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

C27H26FN3O4S2 — CID 171743710

IUPAC(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(S(C)(=O)=O)cc3)c(F)cc12
InChIInChI=1S/C27H26FN3O4S2/c1-14-20-11-23(28)22(12-24(20)35-30-14)26-21(15-3-7-19(8-4-15)37(2,33)34)13-25(36-26)27(32)31-17-5-6-18(31)10-16(29)9-17/h3-4,7-8,11-13,16-18H,5-6,9-10,29H2,1-2H3
InChIKeyOPWZVPXBXHDHGI-UHFFFAOYSA-N
MW539.65 g/mol
LogP5.17
Rot. Bonds4

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

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone (PubChem CID 171743710) has the molecular formula C27H26FN3O4S2 and a molecular weight of 539.65 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-(4-methylsulfonylphenyl)thiophen-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-(4-methylsulfonylphenyl)thiophen-2-yl]methanone
PubChem CID171743710
Molecular FormulaC27H26FN3O4S2
Molecular Weight539.65 g/mol
Exact Mass539.13
IUPAC Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone
SMILESCc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(S(C)(=O)=O)cc3)c(F)cc12
InChIInChI=1S/C27H26FN3O4S2/c1-14-20-11-23(28)22(12-24(20)35-30-14)26-21(15-3-7-19(8-4-15)37(2,33)34)13-25(36-26)27(32)31-17-5-6-18(31)10-16(29)9-17/h3-4,7-8,11-13,16-18H,5-6,9-10,29H2,1-2H3
InChIKeyOPWZVPXBXHDHGI-UHFFFAOYSA-N
XLogP5.17
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.17
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-(4-methylsulfonylphenyl)thiophen-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-(4-methylsulfonylphenyl)thiophen-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-(4-methylsulfonylphenyl)thiophen-2-yl]methanone (CID 171743710) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-(4-methylsulfonylphenyl)thiophen-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-(4-methylsulfonylphenyl)thiophen-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-(4-methylsulfonylphenyl)thiophen-2-yl]methanone is Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(S(C)(=O)=O)cc3)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-(4-methylsulfonylphenyl)thiophen-2-yl]methanone?
The InChIKey is OPWZVPXBXHDHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S2/c1-14-20-11-23(28)22(12-24(20)35-30-14)26-21(15-3-7-19(8-4-15)37(2,33)34)13-25(36-26)27(32)31-17-5-6-18(31)10-16(29)9-17/h3-4,7-8,11-13,16-18H,5-6,9-10,29H2,1-2H3.
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-(4-methylsulfonylphenyl)thiophen-2-yl]methanone?
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone has a molecular weight of 539.65 g/mol, XLogP of 5.17, 4 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-(4-methylsulfonylphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 171743710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).