1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one

C14H13N3O3 — CID 170717866

IUPAC1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one
SMILESC=CC(=O)N1CCN(c2nc3ccccc3o2)C(=O)C1
InChIInChI=1S/C14H13N3O3/c1-2-12(18)16-7-8-17(13(19)9-16)14-15-10-5-3-4-6-11(10)20-14/h2-6H,1,7-9H2
InChIKeyMSVWQEWANRSMGE-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.19
Rot. Bonds2

About 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one

1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one (PubChem CID 170717866) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one
PubChem CID170717866
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one
SMILESC=CC(=O)N1CCN(c2nc3ccccc3o2)C(=O)C1
InChIInChI=1S/C14H13N3O3/c1-2-12(18)16-7-8-17(13(19)9-16)14-15-10-5-3-4-6-11(10)20-14/h2-6H,1,7-9H2
InChIKeyMSVWQEWANRSMGE-UHFFFAOYSA-N
XLogP1.19
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one (CID 170717866) is 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one is C=CC(=O)N1CCN(c2nc3ccccc3o2)C(=O)C1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one?
The InChIKey is MSVWQEWANRSMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-12(18)16-7-8-17(13(19)9-16)14-15-10-5-3-4-6-11(10)20-14/h2-6H,1,7-9H2.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one?
1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one has a molecular weight of 271.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-4-prop-2-enoylpiperazin-2-one is sourced from PubChem (CID 170717866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).