[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C26H25FN6OS — CID 57389211

IUPAC[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCN(c4nc(C)c(-c5cccc(F)c5)s4)C[C@@H]32)c1
InChIInChI=1S/C26H25FN6OS/c1-16-6-7-22(33-28-9-10-29-33)21(12-16)25(34)32-14-19-8-11-31(15-23(19)32)26-30-17(2)24(35-26)18-4-3-5-20(27)13-18/h3-7,9-10,12-13,19,23H,8,11,14-15H2,1-2H3/t19-,23-/m0/s1
InChIKeyVATUHMCEWXYXAF-CVDCTZTESA-N
MW488.59 g/mol
LogP4.50
Rot. Bonds4

About [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 57389211) has the molecular formula C26H25FN6OS and a molecular weight of 488.59 g/mol. Its IUPAC name is [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID57389211
Molecular FormulaC26H25FN6OS
Molecular Weight488.59 g/mol
Exact Mass488.18
IUPAC Name[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCN(c4nc(C)c(-c5cccc(F)c5)s4)C[C@@H]32)c1
InChIInChI=1S/C26H25FN6OS/c1-16-6-7-22(33-28-9-10-29-33)21(12-16)25(34)32-14-19-8-11-31(15-23(19)32)26-30-17(2)24(35-26)18-4-3-5-20(27)13-18/h3-7,9-10,12-13,19,23H,8,11,14-15H2,1-2H3/t19-,23-/m0/s1
InChIKeyVATUHMCEWXYXAF-CVDCTZTESA-N
XLogP4.50
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,6S)-8-[4-methyl-5-(3-methylphenyl)-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67983049
2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde
CID 88540974
[5-fluoro-2-(triazol-2-yl)phenyl]-[(1S,6R)-3-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 52915685
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52915687
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915566
[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 75952601
[(4aR,7aR)-6-(4,6-dimethylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 165124193
[6,7-dimethyl-4-(5-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 42603332
[(1S)-3-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]methanone
CID 67983922
[(1R,6S)-8-(1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57405475
[4-[5-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432830
[(5R)-2-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 163488753

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 57389211) is [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCN(c4nc(C)c(-c5cccc(F)c5)s4)C[C@@H]32)c1.
What is the InChIKey of [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is VATUHMCEWXYXAF-CVDCTZTESA-N. The full InChI is InChI=1S/C26H25FN6OS/c1-16-6-7-22(33-28-9-10-29-33)21(12-16)25(34)32-14-19-8-11-31(15-23(19)32)26-30-17(2)24(35-26)18-4-3-5-20(27)13-18/h3-7,9-10,12-13,19,23H,8,11,14-15H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 488.59 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-3-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 57389211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).