2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C23H25N3O3S — CID 124787727

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 124787727) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
• PubChem CID: 124787727
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
• SMILES: O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)NC[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C23H25N3O3S/c27-22(24-12-17-15-28-19-8-2-3-9-20(19)29-17)14-26-11-5-6-16(13-26)23-25-18-7-1-4-10-21(18)30-23/h1-4,7-10,16-17H,5-6,11-15H2,(H,24,27)/t16-,17-/m0/s1
• InChIKey: TYNVYXYIZKGDFU-IRXDYDNUSA-N
• XLogP: 3.43
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 124787727) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

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

The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)NC[C@H]1COc2ccccc2O1.

What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?

The InChIKey is TYNVYXYIZKGDFU-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H25N3O3S/c27-22(24-12-17-15-28-19-8-2-3-9-20(19)29-17)14-26-11-5-6-16(13-26)23-25-18-7-1-4-10-21(18)30-23/h1-4,7-10,16-17H,5-6,11-15H2,(H,24,27)/t16-,17-/m0/s1.

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

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 124787727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).