3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one

C25H31N3O6S — CID 67657426

About 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one

3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one (PubChem CID 67657426) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one
• PubChem CID: 67657426
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one
• SMILES: COc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4cc(C)ccc43)CC1)S2(O)O
• InChI: InChI=1S/C25H31N3O6S/c1-17-5-7-21-22(15-17)34-25(30)28(21)18-9-13-26(14-10-18)11-3-4-12-27-24(29)20-16-19(33-2)6-8-23(20)35(27,31)32/h5-8,15-16,18,31-32H,3-4,9-14H2,1-2H3
• InChIKey: RACAOUXIVKKMBK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one?

The IUPAC name of 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one (CID 67657426) is 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one is COc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4cc(C)ccc43)CC1)S2(O)O.

What is the InChIKey of 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one?

The InChIKey is RACAOUXIVKKMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-17-5-7-21-22(15-17)34-25(30)28(21)18-9-13-26(14-10-18)11-3-4-12-27-24(29)20-16-19(33-2)6-8-23(20)35(27,31)32/h5-8,15-16,18,31-32H,3-4,9-14H2,1-2H3.

What are the key properties of 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one?

3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one has a molecular weight of 501.61 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(1,1-dihydroxy-5-methoxy-3-oxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-6-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 67657426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).