[(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C25H25FN6OS — CID 167642404

About [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 167642404) has the molecular formula C25H25FN6OS and a molecular weight of 476.58 g/mol. Its IUPAC name is [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
• PubChem CID: 167642404
• Molecular Formula: C25H25FN6OS
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.18
• IUPAC Name: [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2C3CC(C3)[C@@H](C)C2CCc2nc3cc(F)ccc3s2)n1
• InChI: InChI=1S/C25H25FN6OS/c1-14-3-5-21(32-27-9-10-28-32)24(29-14)25(33)31-18-11-16(12-18)15(2)20(31)6-8-23-30-19-13-17(26)4-7-22(19)34-23/h3-5,7,9-10,13,15-16,18,20H,6,8,11-12H2,1-2H3/t15-,16?,18?,20?/m1/s1
• InChIKey: PITZMANNPFVOQI-KDTLAKCVSA-N
• XLogP: 4.59
• TPSA: 76.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?

The IUPAC name of [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 167642404) is [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

What is the SMILES notation for [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?

The canonical SMILES for [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CC(C3)[C@@H](C)C2CCc2nc3cc(F)ccc3s2)n1.

What is the InChIKey of [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?

The InChIKey is PITZMANNPFVOQI-KDTLAKCVSA-N. The full InChI is InChI=1S/C25H25FN6OS/c1-14-3-5-21(32-27-9-10-28-32)24(29-14)25(33)31-18-11-16(12-18)15(2)20(31)6-8-23-30-19-13-17(26)4-7-22(19)34-23/h3-5,7,9-10,13,15-16,18,20H,6,8,11-12H2,1-2H3/t15-,16?,18?,20?/m1/s1.

What are the key properties of [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?

[(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 476.58 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethyl]-4-methyl-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 167642404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).