1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride

C24H31Cl2N3O4S — CID 67883293

About 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride

1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride (PubChem CID 67883293) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride
• PubChem CID: 67883293
• Molecular Formula: C24H31Cl2N3O4S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride
• SMILES: COc1ccc(OC)c2c1OCC(CNCC1CCN(c3nc4ccccc4s3)CC1)O2.Cl.Cl
• InChI: InChI=1S/C24H29N3O4S.2ClH/c1-28-19-7-8-20(29-2)23-22(19)30-15-17(31-23)14-25-13-16-9-11-27(12-10-16)24-26-18-5-3-4-6-21(18)32-24;;/h3-8,16-17,25H,9-15H2,1-2H3;2*1H
• InChIKey: YVWQDQKHEMJIIS-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 65.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride?

The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride (CID 67883293) is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride.

What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride?

The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride is COc1ccc(OC)c2c1OCC(CNCC1CCN(c3nc4ccccc4s3)CC1)O2.Cl.Cl.

What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride?

The InChIKey is YVWQDQKHEMJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S.2ClH/c1-28-19-7-8-20(29-2)23-22(19)30-15-17(31-23)14-25-13-16-9-11-27(12-10-16)24-26-18-5-3-4-6-21(18)32-24;;/h3-8,16-17,25H,9-15H2,1-2H3;2*1H.

What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride?

1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride has a molecular weight of 528.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride is sourced from PubChem (CID 67883293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).