(E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide

C21H18N4O2 — CID 31357759

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
SMILESCn1ccnc1[C@H](NC(=O)/C=C/c1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C21H18N4O2/c1-25-14-13-22-21(25)20(15-7-3-2-4-8-15)24-18(26)11-12-19-23-16-9-5-6-10-17(16)27-19/h2-14,20H,1H3,(H,24,26)/b12-11+/t20-/m1/s1
InChIKeyFMAHFWRXEWJQEB-YVNCXZRQSA-N
MW358.40 g/mol
LogP3.48
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide (PubChem CID 31357759) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
PubChem CID31357759
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
SMILESCn1ccnc1[C@H](NC(=O)/C=C/c1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C21H18N4O2/c1-25-14-13-22-21(25)20(15-7-3-2-4-8-15)24-18(26)11-12-19-23-16-9-5-6-10-17(16)27-19/h2-14,20H,1H3,(H,24,26)/b12-11+/t20-/m1/s1
InChIKeyFMAHFWRXEWJQEB-YVNCXZRQSA-N
XLogP3.48
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.48
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-(5-bromofuran-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 31356955
(E)-3-(3,5-dimethoxyphenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 24523288
(E)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 18283783
(E)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 46629130
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 46642025
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
3,6-dichloro-N-[(1-methylimidazol-2-yl)-phenylmethyl]pyridine-2-carboxamide
CID 42924153
N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40795360
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 55444565
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide (CID 31357759) is (E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide is Cn1ccnc1[C@H](NC(=O)/C=C/c1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
The InChIKey is FMAHFWRXEWJQEB-YVNCXZRQSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-25-14-13-22-21(25)20(15-7-3-2-4-8-15)24-18(26)11-12-19-23-16-9-5-6-10-17(16)27-19/h2-14,20H,1H3,(H,24,26)/b12-11+/t20-/m1/s1.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide has a molecular weight of 358.40 g/mol, XLogP of 3.48, 5 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-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide is sourced from PubChem (CID 31357759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).