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

C26H33N3O5S — CID 67657551

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

3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 67657551) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
• PubChem CID: 67657551
• Molecular Formula: C26H33N3O5S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.21
• IUPAC Name: 3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
• SMILES: CC(C)c1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(O)O
• InChI: InChI=1S/C26H33N3O5S/c1-18(2)19-9-10-24-21(17-19)25(30)28(35(24,32)33)14-6-5-13-27-15-11-20(12-16-27)29-22-7-3-4-8-23(22)34-26(29)31/h3-4,7-10,17-18,20,32-33H,5-6,11-16H2,1-2H3
• InChIKey: ZOBUUCAFEYLUOA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one (CID 67657551) is 3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one.

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

The canonical SMILES for 3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is CC(C)c1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(O)O.

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

The InChIKey is ZOBUUCAFEYLUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-18(2)19-9-10-24-21(17-19)25(30)28(35(24,32)33)14-6-5-13-27-15-11-20(12-16-27)29-22-7-3-4-8-23(22)34-26(29)31/h3-4,7-10,17-18,20,32-33H,5-6,11-16H2,1-2H3.

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

3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one has a molecular weight of 499.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(1,1-dihydroxy-3-oxo-5-propan-2-yl-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 67657551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).