[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone

C22H31N3O2S — CID 124772392

About [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone

[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone (PubChem CID 124772392) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
• PubChem CID: 124772392
• Molecular Formula: C22H31N3O2S
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.21
• IUPAC Name: [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
• SMILES: CCOc1ccc2nc(N3CCC[C@H](C(=O)N4C[C@H](C)C[C@@H](C)C4)C3)sc2c1
• InChI: InChI=1S/C22H31N3O2S/c1-4-27-18-7-8-19-20(11-18)28-22(23-19)24-9-5-6-17(14-24)21(26)25-12-15(2)10-16(3)13-25/h7-8,11,15-17H,4-6,9-10,12-14H2,1-3H3/t15-,16-,17+/m1/s1
• InChIKey: YBFKXHBXKSXCTD-ZACQAIPSSA-N
• XLogP: 4.42
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?

The IUPAC name of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone (CID 124772392) is [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone.

What is the SMILES notation for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?

The canonical SMILES for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone is CCOc1ccc2nc(N3CCC[C@H](C(=O)N4C[C@H](C)C[C@@H](C)C4)C3)sc2c1.

What is the InChIKey of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?

The InChIKey is YBFKXHBXKSXCTD-ZACQAIPSSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-4-27-18-7-8-19-20(11-18)28-22(23-19)24-9-5-6-17(14-24)21(26)25-12-15(2)10-16(3)13-25/h7-8,11,15-17H,4-6,9-10,12-14H2,1-3H3/t15-,16-,17+/m1/s1.

What are the key properties of [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?

[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone has a molecular weight of 401.58 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 124772392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).