[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone

C26H22FN5OS — CID 124565150

IUPAC[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H]3CN(c4nccc(-c5ccccc5)n4)[C@@H]3C2)c(-c2ccccc2F)s1
InChIInChI=1S/C26H22FN5OS/c1-16-29-23(24(34-16)19-9-5-6-10-20(19)27)25(33)31-13-18-14-32(22(18)15-31)26-28-12-11-21(30-26)17-7-3-2-4-8-17/h2-12,18,22H,13-15H2,1H3/t18-,22+/m0/s1
InChIKeyJANFKWUUXNFEKA-PGRDOPGGSA-N
MW471.56 g/mol
LogP4.68
Rot. Bonds4

About [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone

[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone (PubChem CID 124565150) has the molecular formula C26H22FN5OS and a molecular weight of 471.56 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone
PubChem CID124565150
Molecular FormulaC26H22FN5OS
Molecular Weight471.56 g/mol
Exact Mass471.15
IUPAC Name[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H]3CN(c4nccc(-c5ccccc5)n4)[C@@H]3C2)c(-c2ccccc2F)s1
InChIInChI=1S/C26H22FN5OS/c1-16-29-23(24(34-16)19-9-5-6-10-20(19)27)25(33)31-13-18-14-32(22(18)15-31)26-28-12-11-21(30-26)17-7-3-2-4-8-17/h2-12,18,22H,13-15H2,1H3/t18-,22+/m0/s1
InChIKeyJANFKWUUXNFEKA-PGRDOPGGSA-N
XLogP4.68
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone with MolForge

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Related Compounds

[(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 124565161
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118426768
(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 52917816
N-(2-acetamidoethyl)-5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 110676773
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 86305710
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110648662
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52919571
(1S,2S,5R)-3-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68634906
(4-chlorophenyl)-[3-hydroxy-4-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68510702
[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
CID 89487817
(2-amino-5-phenyl-1,3-thiazol-4-yl)-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methanone
CID 155961272
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081765

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone?
The IUPAC name of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone (CID 124565150) is [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone.
What is the SMILES notation for [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone?
The canonical SMILES for [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone is Cc1nc(C(=O)N2C[C@H]3CN(c4nccc(-c5ccccc5)n4)[C@@H]3C2)c(-c2ccccc2F)s1.
What is the InChIKey of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone?
The InChIKey is JANFKWUUXNFEKA-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H22FN5OS/c1-16-29-23(24(34-16)19-9-5-6-10-20(19)27)25(33)31-13-18-14-32(22(18)15-31)26-28-12-11-21(30-26)17-7-3-2-4-8-17/h2-12,18,22H,13-15H2,1H3/t18-,22+/m0/s1.
What are the key properties of [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone?
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone has a molecular weight of 471.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone is sourced from PubChem (CID 124565150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).