(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C23H26N3O3S+ — CID 9388166

About (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 9388166) has the molecular formula C23H26N3O3S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• PubChem CID: 9388166
• Molecular Formula: C23H26N3O3S+
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.17
• IUPAC Name: (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• SMILES: C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H25N3O3S/c1-15(22(27)24-17-8-9-19-20(13-17)29-12-11-28-19)26-10-4-5-16(14-26)23-25-18-6-2-3-7-21(18)30-23/h2-3,6-9,13,15-16H,4-5,10-12,14H2,1H3,(H,24,27)/p+1/t15-,16+/m1/s1
• InChIKey: ZFHSHQOHSLTIND-CVEARBPZSA-O
• XLogP: 2.86
• TPSA: 64.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The IUPAC name of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 9388166) is (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

What is the SMILES notation for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The canonical SMILES for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+]1CCC[C@H](c2nc3ccccc3s2)C1.

What is the InChIKey of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

The InChIKey is ZFHSHQOHSLTIND-CVEARBPZSA-O. The full InChI is InChI=1S/C23H25N3O3S/c1-15(22(27)24-17-8-9-19-20(13-17)29-12-11-28-19)26-10-4-5-16(14-26)23-25-18-6-2-3-7-21(18)30-23/h2-3,6-9,13,15-16H,4-5,10-12,14H2,1H3,(H,24,27)/p+1/t15-,16+/m1/s1.

What are the key properties of (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?

(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 424.55 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 9388166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).