1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine

C23H27N3O3S — CID 67883019

About 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine

1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine (PubChem CID 67883019) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine
• PubChem CID: 67883019
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine
• SMILES: COc1ccc2c(c1)OCC(CNCC1CCN(c3nc4ccccc4s3)CC1)O2
• InChI: InChI=1S/C23H27N3O3S/c1-27-17-6-7-20-21(12-17)28-15-18(29-20)14-24-13-16-8-10-26(11-9-16)23-25-19-4-2-3-5-22(19)30-23/h2-7,12,16,18,24H,8-11,13-15H2,1H3
• InChIKey: JBOLSBKPAMJLGM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 55.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine?

The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine (CID 67883019) is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine.

What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine?

The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine is COc1ccc2c(c1)OCC(CNCC1CCN(c3nc4ccccc4s3)CC1)O2.

What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine?

The InChIKey is JBOLSBKPAMJLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-27-17-6-7-20-21(12-17)28-15-18(29-20)14-24-13-16-8-10-26(11-9-16)23-25-19-4-2-3-5-22(19)30-23/h2-7,12,16,18,24H,8-11,13-15H2,1H3.

What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine?

1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine has a molecular weight of 425.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine is sourced from PubChem (CID 67883019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).