1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one

C24H24N4OS — CID 9266346

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one

1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one (PubChem CID 9266346) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
• PubChem CID: 9266346
• Molecular Formula: C24H24N4OS
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.17
• IUPAC Name: 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
• SMILES: O=C(CCc1cnn(-c2ccccc2)c1)N1CCCC[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C24H24N4OS/c29-23(14-13-18-16-25-28(17-18)19-8-2-1-3-9-19)27-15-7-6-11-21(27)24-26-20-10-4-5-12-22(20)30-24/h1-5,8-10,12,16-17,21H,6-7,11,13-15H2/t21-/m0/s1
• InChIKey: GAZHJYAUMZGUIC-NRFANRHFSA-N
• XLogP: 5.17
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?

The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one (CID 9266346) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one.

What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?

The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one is O=C(CCc1cnn(-c2ccccc2)c1)N1CCCC[C@H]1c1nc2ccccc2s1.

What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?

The InChIKey is GAZHJYAUMZGUIC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4OS/c29-23(14-13-18-16-25-28(17-18)19-8-2-1-3-9-19)27-15-7-6-11-21(27)24-26-20-10-4-5-12-22(20)30-24/h1-5,8-10,12,16-17,21H,6-7,11,13-15H2/t21-/m0/s1.

What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one?

1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one has a molecular weight of 416.55 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 9266346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).