4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride

C23H31Cl2N3O3S — CID 67165975

About 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride

4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (PubChem CID 67165975) has the molecular formula C23H31Cl2N3O3S and a molecular weight of 500.49 g/mol. Its IUPAC name is 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• PubChem CID: 67165975
• Molecular Formula: C23H31Cl2N3O3S
• Molecular Weight: 500.49 g/mol
• Exact Mass: 499.15
• IUPAC Name: 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• SMILES: Cl.Cl.O=c1[nH]c2c(O)ccc(C(O)CNCCc3cccc(CN4CCCCC4)c3)c2s1
• InChI: InChI=1S/C23H29N3O3S.2ClH/c27-19-8-7-18(22-21(19)25-23(29)30-22)20(28)14-24-10-9-16-5-4-6-17(13-16)15-26-11-2-1-3-12-26;;/h4-8,13,20,24,27-28H,1-3,9-12,14-15H2,(H,25,29);2*1H
• InChIKey: ZZTDNBLSILJUDY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 88.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

The IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (CID 67165975) is 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

What is the SMILES notation for 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

The canonical SMILES for 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is Cl.Cl.O=c1[nH]c2c(O)ccc(C(O)CNCCc3cccc(CN4CCCCC4)c3)c2s1.

What is the InChIKey of 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

The InChIKey is ZZTDNBLSILJUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S.2ClH/c27-19-8-7-18(22-21(19)25-23(29)30-22)20(28)14-24-10-9-16-5-4-6-17(13-16)15-26-11-2-1-3-12-26;;/h4-8,13,20,24,27-28H,1-3,9-12,14-15H2,(H,25,29);2*1H.

What are the key properties of 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride has a molecular weight of 500.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-[1-hydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is sourced from PubChem (CID 67165975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).