[(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

C27H28N6OS — CID 67983049

About [(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

[(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 (PubChem CID 67983049) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 67983049
• Molecular Formula: C27H28N6OS
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.20
• IUPAC Name: [(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
• SMILES: Cc1cccc(-c2sc(N3C[C@@H]4CCN(C(=O)c5cc(C)ccc5-n5nccn5)C[C@H]43)nc2C)c1
• InChI: InChI=1S/C27H28N6OS/c1-17-5-4-6-20(13-17)25-19(3)30-27(35-25)32-15-21-9-12-31(16-24(21)32)26(34)22-14-18(2)7-8-23(22)33-28-10-11-29-33/h4-8,10-11,13-14,21,24H,9,12,15-16H2,1-3H3/t21-,24+/m0/s1
• InChIKey: PERPASLJUAKGEA-XUZZJYLKSA-N
• XLogP: 4.67
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is Cc1cccc(-c2sc(N3C[C@@H]4CCN(C(=O)c5cc(C)ccc5-n5nccn5)C[C@H]43)nc2C)c1.

What is the InChIKey of [(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?

The InChIKey is PERPASLJUAKGEA-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-17-5-4-6-20(13-17)25-19(3)30-27(35-25)32-15-21-9-12-31(16-24(21)32)26(34)22-14-18(2)7-8-23(22)33-28-10-11-29-33/h4-8,10-11,13-14,21,24H,9,12,15-16H2,1-3H3/t21-,24+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 484.63 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 67983049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).