3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole

C22H21NOS — CID 53316708

IUPAC3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
SMILESc1ccc(-c2cc(C3C4CCC(C[C@@H]3c3ccccc3)S4)on2)cc1
InChIInChI=1S/C22H21NOS/c1-3-7-15(8-4-1)18-13-17-11-12-21(25-17)22(18)20-14-19(23-24-20)16-9-5-2-6-10-16/h1-10,14,17-18,21-22H,11-13H2/t17?,18-,21?,22?/m1/s1
InChIKeyGGNBFDVFZAGDEV-ACDROJECSA-N
MW347.48 g/mol
LogP5.88
Rot. Bonds3

About 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole

3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole (PubChem CID 53316708) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
PubChem CID53316708
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
SMILESc1ccc(-c2cc(C3C4CCC(C[C@@H]3c3ccccc3)S4)on2)cc1
InChIInChI=1S/C22H21NOS/c1-3-7-15(8-4-1)18-13-17-11-12-21(25-17)22(18)20-14-19(23-24-20)16-9-5-2-6-10-16/h1-10,14,17-18,21-22H,11-13H2/t17?,18-,21?,22?/m1/s1
InChIKeyGGNBFDVFZAGDEV-ACDROJECSA-N
XLogP5.88
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The IUPAC name of 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole (CID 53316708) is 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The canonical SMILES for 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole is c1ccc(-c2cc(C3C4CCC(C[C@@H]3c3ccccc3)S4)on2)cc1.
What is the InChIKey of 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The InChIKey is GGNBFDVFZAGDEV-ACDROJECSA-N. The full InChI is InChI=1S/C22H21NOS/c1-3-7-15(8-4-1)18-13-17-11-12-21(25-17)22(18)20-14-19(23-24-20)16-9-5-2-6-10-16/h1-10,14,17-18,21-22H,11-13H2/t17?,18-,21?,22?/m1/s1.
What are the key properties of 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole has a molecular weight of 347.48 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole is sourced from PubChem (CID 53316708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).