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

C23H29N3O4S — CID 69177678

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

7-[1,1-dihydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 69177678) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 7-[1,1-dihydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[1,1-dihydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 69177678
• Molecular Formula: C23H29N3O4S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.19
• IUPAC Name: 7-[1,1-dihydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=c1[nH]c2c(O)ccc(C(O)(O)CNCCc3cccc(CN4CCCCC4)c3)c2s1
• InChI: InChI=1S/C23H29N3O4S/c27-19-8-7-18(21-20(19)25-22(28)31-21)23(29,30)15-24-10-9-16-5-4-6-17(13-16)14-26-11-2-1-3-12-26/h4-8,13,24,27,29-30H,1-3,9-12,14-15H2,(H,25,28)
• InChIKey: HCBRHRCULLTASJ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 108.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[1,1-dihydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 69177678) is 7-[1,1-dihydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

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

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

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

The InChIKey is HCBRHRCULLTASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c27-19-8-7-18(21-20(19)25-22(28)31-21)23(29,30)15-24-10-9-16-5-4-6-17(13-16)14-26-11-2-1-3-12-26/h4-8,13,24,27,29-30H,1-3,9-12,14-15H2,(H,25,28).

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

7-[1,1-dihydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 443.57 g/mol, XLogP of 2.25, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1,1-dihydroxy-2-[2-[3-(piperidin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69177678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).