5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one

C26H29N5OS — CID 71075368

IUPAC5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one
SMILESCc1cc(Nc2nccc(C3CCCCC3)n2)cc(-c2cnc(C34CCCN3C(=O)C4)s2)c1
InChIInChI=1S/C26H29N5OS/c1-17-12-19(22-16-28-24(33-22)26-9-5-11-31(26)23(32)15-26)14-20(13-17)29-25-27-10-8-21(30-25)18-6-3-2-4-7-18/h8,10,12-14,16,18H,2-7,9,11,15H2,1H3,(H,27,29,30)
InChIKeyJSBOZUIWSOXSKL-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.92
Rot. Bonds5

About 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one

5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 71075368) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID71075368
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one
SMILESCc1cc(Nc2nccc(C3CCCCC3)n2)cc(-c2cnc(C34CCCN3C(=O)C4)s2)c1
InChIInChI=1S/C26H29N5OS/c1-17-12-19(22-16-28-24(33-22)26-9-5-11-31(26)23(32)15-26)14-20(13-17)29-25-27-10-8-21(30-25)18-6-3-2-4-7-18/h8,10,12-14,16,18H,2-7,9,11,15H2,1H3,(H,27,29,30)
InChIKeyJSBOZUIWSOXSKL-UHFFFAOYSA-N
XLogP5.92
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one (CID 71075368) is 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one is Cc1cc(Nc2nccc(C3CCCCC3)n2)cc(-c2cnc(C34CCCN3C(=O)C4)s2)c1.
What is the InChIKey of 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is JSBOZUIWSOXSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-17-12-19(22-16-28-24(33-22)26-9-5-11-31(26)23(32)15-26)14-20(13-17)29-25-27-10-8-21(30-25)18-6-3-2-4-7-18/h8,10,12-14,16,18H,2-7,9,11,15H2,1H3,(H,27,29,30).
What are the key properties of 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one?
5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 459.62 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(4-cyclohexylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 71075368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).