3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one

C26H25N5O4S — CID 3309914

About 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one

3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one (PubChem CID 3309914) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one
• PubChem CID: 3309914
• Molecular Formula: C26H25N5O4S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one
• SMILES: O=C(CCn1c(=O)oc2ccccc21)N1CCC(c2nccn2Cn2c(=O)sc3ccccc32)CC1
• InChI: InChI=1S/C26H25N5O4S/c32-23(11-15-30-19-5-1-3-7-21(19)35-25(30)33)28-13-9-18(10-14-28)24-27-12-16-29(24)17-31-20-6-2-4-8-22(20)36-26(31)34/h1-8,12,16,18H,9-11,13-15,17H2
• InChIKey: JUBRSPQIOSAHNP-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 95.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one (CID 3309914) is 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2ccccc21)N1CCC(c2nccn2Cn2c(=O)sc3ccccc32)CC1.

What is the InChIKey of 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one?

The InChIKey is JUBRSPQIOSAHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c32-23(11-15-30-19-5-1-3-7-21(19)35-25(30)33)28-13-9-18(10-14-28)24-27-12-16-29(24)17-31-20-6-2-4-8-22(20)36-26(31)34/h1-8,12,16,18H,9-11,13-15,17H2.

What are the key properties of 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one?

3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 503.58 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-3-[4-[1-[(2-oxo-1,3-benzothiazol-3-yl)methyl]imidazol-2-yl]piperidin-1-yl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 3309914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).