2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C20H28N3OS+ — CID 8651455

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 8651455) has the molecular formula C20H28N3OS+ and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
• PubChem CID: 8651455
• Molecular Formula: C20H28N3OS+
• Molecular Weight: 358.53 g/mol
• Exact Mass: 358.19
• IUPAC Name: 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
• SMILES: C[C@H]1CCCN(C(=O)C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)C1
• InChI: InChI=1S/C20H27N3OS/c1-15-6-4-11-23(12-15)19(24)14-22-10-5-7-16(13-22)20-21-17-8-2-3-9-18(17)25-20/h2-3,8-9,15-16H,4-7,10-14H2,1H3/p+1/t15-,16-/m0/s1
• InChIKey: NNAWHRWQAJTIFF-HOTGVXAUSA-O
• XLogP: 2.32
• TPSA: 37.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?

The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 8651455) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?

The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is C[C@H]1CCCN(C(=O)C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)C1.

What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?

The InChIKey is NNAWHRWQAJTIFF-HOTGVXAUSA-O. The full InChI is InChI=1S/C20H27N3OS/c1-15-6-4-11-23(12-15)19(24)14-22-10-5-7-16(13-22)20-21-17-8-2-3-9-18(17)25-20/h2-3,8-9,15-16H,4-7,10-14H2,1H3/p+1/t15-,16-/m0/s1.

What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 358.53 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8651455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).