3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

C19H21N3O4 — CID 103597613

IUPAC3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2o1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H21N3O4/c23-18(8-7-17-20-14-4-1-2-5-15(14)26-17)21-9-11-22(12-10-21)19(24)16-6-3-13-25-16/h1-2,4-5,7-8,16H,3,6,9-13H2
InChIKeyFKULZHLMGUXDIX-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.69
Rot. Bonds3

About 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 103597613) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID103597613
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2o1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H21N3O4/c23-18(8-7-17-20-14-4-1-2-5-15(14)26-17)21-9-11-22(12-10-21)19(24)16-6-3-13-25-16/h1-2,4-5,7-8,16H,3,6,9-13H2
InChIKeyFKULZHLMGUXDIX-UHFFFAOYSA-N
XLogP1.69
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 103597613) is 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1nc2ccccc2o1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FKULZHLMGUXDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-18(8-7-17-20-14-4-1-2-5-15(14)26-17)21-9-11-22(12-10-21)19(24)16-6-3-13-25-16/h1-2,4-5,7-8,16H,3,6,9-13H2.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 355.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 103597613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).