4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

C23H23N3O3S — CID 9224006

About 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 9224006) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
• PubChem CID: 9224006
• Molecular Formula: C23H23N3O3S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.15
• IUPAC Name: 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
• SMILES: O=C(CCN1C(=O)COc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H23N3O3S/c27-21(11-13-26-18-8-2-3-9-19(18)29-15-22(26)28)25-12-5-6-16(14-25)23-24-17-7-1-4-10-20(17)30-23/h1-4,7-10,16H,5-6,11-15H2/t16-/m0/s1
• InChIKey: GUIZIAXJNBZRJK-INIZCTEOSA-N
• XLogP: 3.82
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?

The IUPAC name of 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (CID 9224006) is 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is O=C(CCN1C(=O)COc2ccccc21)N1CCC[C@H](c2nc3ccccc3s2)C1.

What is the InChIKey of 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?

The InChIKey is GUIZIAXJNBZRJK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O3S/c27-21(11-13-26-18-8-2-3-9-19(18)29-15-22(26)28)25-12-5-6-16(14-25)23-24-17-7-1-4-10-20(17)30-23/h1-4,7-10,16H,5-6,11-15H2/t16-/m0/s1.

What are the key properties of 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?

4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 421.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 9224006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).