(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide

C23H26N4O2 — CID 39982246

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O2/c28-22(10-11-23-25-20-8-4-5-9-21(20)29-23)24-12-13-26-14-16-27(17-15-26)18-19-6-2-1-3-7-19/h1-11H,12-18H2,(H,24,28)/b11-10+
InChIKeyJAFLSVKHLFNHGT-ZHACJKMWSA-N
MW390.49 g/mol
LogP2.78
Rot. Bonds7

About (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide (PubChem CID 39982246) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide
PubChem CID39982246
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O2/c28-22(10-11-23-25-20-8-4-5-9-21(20)29-23)24-12-13-26-14-16-27(17-15-26)18-19-6-2-1-3-7-19/h1-11H,12-18H2,(H,24,28)/b11-10+
InChIKeyJAFLSVKHLFNHGT-ZHACJKMWSA-N
XLogP2.78
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
CID 95738709
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
(E)-3-(1,3-benzoxazol-2-yl)-N-phenylmethoxyprop-2-enamide
CID 32578190
(Z)-3-(1,3-benzoxazol-2-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 97462691
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
CID 91942685
(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
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)prop-2-enamide
CID 29329623
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 96567111

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide (CID 39982246) is (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2o1)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide?
The InChIKey is JAFLSVKHLFNHGT-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-22(10-11-23-25-20-8-4-5-9-21(20)29-23)24-12-13-26-14-16-27(17-15-26)18-19-6-2-1-3-7-19/h1-11H,12-18H2,(H,24,28)/b11-10+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide has a molecular weight of 390.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 39982246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).