(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide

C24H22N2O2S — CID 17437615

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide
SMILESCC(Cc1cccs1)N(Cc1ccccc1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C24H22N2O2S/c1-18(16-20-10-7-15-29-20)26(17-19-8-3-2-4-9-19)24(27)14-13-23-25-21-11-5-6-12-22(21)28-23/h2-15,18H,16-17H2,1H3/b14-13+
InChIKeySYWUPTZEXHEPPS-BUHFOSPRSA-N
MW402.52 g/mol
LogP5.56
Rot. Bonds7

About (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide (PubChem CID 17437615) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide
PubChem CID17437615
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide
SMILESCC(Cc1cccs1)N(Cc1ccccc1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C24H22N2O2S/c1-18(16-20-10-7-15-29-20)26(17-19-8-3-2-4-9-19)24(27)14-13-23-25-21-11-5-6-12-22(21)28-23/h2-15,18H,16-17H2,1H3/b14-13+
InChIKeySYWUPTZEXHEPPS-BUHFOSPRSA-N
XLogP5.56
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.56
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)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide
CID 60533662
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
(E)-N-benzyl-N-propan-2-yl-3-thiophen-2-ylprop-2-enamide
CID 86770622
(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 32544769
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303832
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9065003
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane
CID 88836135
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 35362287

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide (CID 17437615) is (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide is CC(Cc1cccs1)N(Cc1ccccc1)C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide?
The InChIKey is SYWUPTZEXHEPPS-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-18(16-20-10-7-15-29-20)26(17-19-8-3-2-4-9-19)24(27)14-13-23-25-21-11-5-6-12-22(21)28-23/h2-15,18H,16-17H2,1H3/b14-13+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 17437615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).