[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone

C25H25N3O3S — CID 41291675

About [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone (PubChem CID 41291675) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
• PubChem CID: 41291675
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
• SMILES: Cc1noc(C)c1COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1
• InChI: InChI=1S/C25H25N3O3S/c1-16-21(17(2)31-27-16)15-30-20-11-9-18(10-12-20)25(29)28-13-5-6-19(14-28)24-26-22-7-3-4-8-23(22)32-24/h3-4,7-12,19H,5-6,13-15H2,1-2H3/t19-/m0/s1
• InChIKey: QJIZWSWQFPIVDE-IBGZPJMESA-N
• XLogP: 5.50
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?

The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone (CID 41291675) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone.

What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?

The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone is Cc1noc(C)c1COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1.

What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?

The InChIKey is QJIZWSWQFPIVDE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16-21(17(2)31-27-16)15-30-20-11-9-18(10-12-20)25(29)28-13-5-6-19(14-28)24-26-22-7-3-4-8-23(22)32-24/h3-4,7-12,19H,5-6,13-15H2,1-2H3/t19-/m0/s1.

What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone?

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone has a molecular weight of 447.56 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 41291675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).