[(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

C23H22N6OS — CID 57405475

About [(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

[(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 (PubChem CID 57405475) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 57405475
• Molecular Formula: C23H22N6OS
• Molecular Weight: 430.54 g/mol
• Exact Mass: 430.16
• IUPAC Name: [(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
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc5ccccc5s4)[C@H]3C2)c1
• InChI: InChI=1S/C23H22N6OS/c1-15-6-7-19(29-24-9-10-25-29)17(12-15)22(30)27-11-8-16-13-28(20(16)14-27)23-26-18-4-2-3-5-21(18)31-23/h2-7,9-10,12,16,20H,8,11,13-14H2,1H3/t16-,20-/m0/s1
• InChIKey: GDZWQJLAHMNSEW-JXFKEZNVSA-N
• XLogP: 3.54
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.54
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc5ccccc5s4)[C@H]3C2)c1.

What is the InChIKey of [(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?

The InChIKey is GDZWQJLAHMNSEW-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-15-6-7-19(29-24-9-10-25-29)17(12-15)22(30)27-11-8-16-13-28(20(16)14-27)23-26-18-4-2-3-5-21(18)31-23/h2-7,9-10,12,16,20H,8,11,13-14H2,1H3/t16-,20-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 430.54 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 57405475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).