3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one

C18H17N5O2 — CID 126805749

IUPAC3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2o1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C18H17N5O2/c24-18(6-5-17-21-14-3-1-2-4-15(14)25-17)23-11-9-22(10-12-23)16-13-19-7-8-20-16/h1-8,13H,9-12H2
InChIKeyDXCUMZPRBXLAFJ-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.98
Rot. Bonds3

About 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one

3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 126805749) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID126805749
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2o1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C18H17N5O2/c24-18(6-5-17-21-14-3-1-2-4-15(14)25-17)23-11-9-22(10-12-23)16-13-19-7-8-20-16/h1-8,13H,9-12H2
InChIKeyDXCUMZPRBXLAFJ-UHFFFAOYSA-N
XLogP1.98
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 30492994
3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 103597613
3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 74880499
1-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 126766527
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one
CID 33309701
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 46817152
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31725733
3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359339
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
2-amino-3-methyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 54872686
3-(1,3-benzoxazol-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279330
2-phenyl-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 71322934

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 126805749) is 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(C=Cc1nc2ccccc2o1)N1CCN(c2cnccn2)CC1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is DXCUMZPRBXLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c24-18(6-5-17-21-14-3-1-2-4-15(14)25-17)23-11-9-22(10-12-23)16-13-19-7-8-20-16/h1-8,13H,9-12H2.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one?
3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 335.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126805749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).