(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

C20H20N2O3 — CID 51144922

IUPAC(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)o1
InChIInChI=1S/C20H20N2O3/c1-14-6-7-16(24-14)8-9-19(23)22-12-10-15(11-13-22)20-21-17-4-2-3-5-18(17)25-20/h2-9,15H,10-13H2,1H3/b9-8+
InChIKeyGXOQQISBNROEED-CMDGGOBGSA-N
MW336.39 g/mol
LogP4.15
Rot. Bonds3

About (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 51144922) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID51144922
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)o1
InChIInChI=1S/C20H20N2O3/c1-14-6-7-16(24-14)8-9-19(23)22-12-10-15(11-13-22)20-21-17-4-2-3-5-18(17)25-20/h2-9,15H,10-13H2,1H3/b9-8+
InChIKeyGXOQQISBNROEED-CMDGGOBGSA-N
XLogP4.15
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.15
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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Related Compounds

(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 51231314
(E)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 51114762
(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 34737784
(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 97433134
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55330104
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 55330464
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 91941429
4-(1,3-benzoxazol-2-yl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 644531
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 51144922) is (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4o3)CC2)o1.
What is the InChIKey of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is GXOQQISBNROEED-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-6-7-16(24-14)8-9-19(23)22-12-10-15(11-13-22)20-21-17-4-2-3-5-18(17)25-20/h2-9,15H,10-13H2,1H3/b9-8+.
What are the key properties of (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 336.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 51144922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).