1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone

C23H23N3OS — CID 96541511

IUPAC1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccnc2)n1)N1C[C@@H]2CCCC[C@]21c1ccccc1
InChIInChI=1S/C23H23N3OS/c27-21(13-20-16-28-22(25-20)17-7-6-12-24-14-17)26-15-19-10-4-5-11-23(19,26)18-8-2-1-3-9-18/h1-3,6-9,12,14,16,19H,4-5,10-11,13,15H2/t19-,23-/m0/s1
InChIKeyRHBNBZDNQOZRTA-CVDCTZTESA-N
MW389.52 g/mol
LogP4.68
Rot. Bonds4

About 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone

1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 96541511) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID96541511
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccnc2)n1)N1C[C@@H]2CCCC[C@]21c1ccccc1
InChIInChI=1S/C23H23N3OS/c27-21(13-20-16-28-22(25-20)17-7-6-12-24-14-17)26-15-19-10-4-5-11-23(19,26)18-8-2-1-3-9-18/h1-3,6-9,12,14,16,19H,4-5,10-11,13,15H2/t19-,23-/m0/s1
InChIKeyRHBNBZDNQOZRTA-CVDCTZTESA-N
XLogP4.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119468149
1-(2-phenylmorpholin-4-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134040035
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080997
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080998
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 55563635
1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 55438721
1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119423521
N-[1-(aminomethyl)cyclopentyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119566846
1-piperazin-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39161804
benzyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918530
1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080984
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134059948

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone (CID 96541511) is 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2cccnc2)n1)N1C[C@@H]2CCCC[C@]21c1ccccc1.
What is the InChIKey of 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is RHBNBZDNQOZRTA-CVDCTZTESA-N. The full InChI is InChI=1S/C23H23N3OS/c27-21(13-20-16-28-22(25-20)17-7-6-12-24-14-17)26-15-19-10-4-5-11-23(19,26)18-8-2-1-3-9-18/h1-3,6-9,12,14,16,19H,4-5,10-11,13,15H2/t19-,23-/m0/s1.
What are the key properties of 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 389.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 96541511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).