3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one

C18H22N6O3 — CID 124752478

About 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one

3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one (PubChem CID 124752478) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
• PubChem CID: 124752478
• Molecular Formula: C18H22N6O3
• Molecular Weight: 370.41 g/mol
• Exact Mass: 370.18
• IUPAC Name: 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
• SMILES: C[C@@H](C(=O)N1CCN(CCn2cncn2)CC1)n1c(=O)oc2ccccc21
• InChI: InChI=1S/C18H22N6O3/c1-14(24-15-4-2-3-5-16(15)27-18(24)26)17(25)22-9-6-21(7-10-22)8-11-23-13-19-12-20-23/h2-5,12-14H,6-11H2,1H3/t14-/m0/s1
• InChIKey: JNBSEANXEBSNGY-AWEZNQCLSA-N
• XLogP: 0.59
• TPSA: 89.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.41
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one (CID 124752478) is 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one is C[C@@H](C(=O)N1CCN(CCn2cncn2)CC1)n1c(=O)oc2ccccc21.

What is the InChIKey of 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?

The InChIKey is JNBSEANXEBSNGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-14(24-15-4-2-3-5-16(15)27-18(24)26)17(25)22-9-6-21(7-10-22)8-11-23-13-19-12-20-23/h2-5,12-14H,6-11H2,1H3/t14-/m0/s1.

What are the key properties of 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?

3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one has a molecular weight of 370.41 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 124752478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).