N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide

C25H26N2O2S — CID 166421865

IUPACN-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)N(Cc1ccccc1)C(C)c1cccs1
InChIInChI=1S/C25H26N2O2S/c1-3-24(28)26-17-22-13-8-7-12-21(22)16-25(29)27(18-20-10-5-4-6-11-20)19(2)23-14-9-15-30-23/h3-15,19H,1,16-18H2,2H3,(H,26,28)
InChIKeyGZFBDSADFOORRY-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.88
Rot. Bonds9

About N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide

N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide (PubChem CID 166421865) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
PubChem CID166421865
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC NameN-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)N(Cc1ccccc1)C(C)c1cccs1
InChIInChI=1S/C25H26N2O2S/c1-3-24(28)26-17-22-13-8-7-12-21(22)16-25(29)27(18-20-10-5-4-6-11-20)19(2)23-14-9-15-30-23/h3-15,19H,1,16-18H2,2H3,(H,26,28)
InChIKeyGZFBDSADFOORRY-UHFFFAOYSA-N
XLogP4.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,2-thiazol-4-ylmethyl)-N-[(1S)-1-thiophen-2-ylethyl]prop-2-enamide
CID 166431553
N-[[2-[2-(N-methyl-4-propan-2-yloxyanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 166421812
N-[(dibenzylamino)methyl]prop-2-enamide
CID 68581396
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
N-[(1R)-1-thiophen-2-ylethyl]prop-2-enamide
CID 81408740
N-benzyl-N-ethyl-2-[[methyl-[(1R)-1-thiophen-2-ylethyl]carbamoyl]amino]acetamide
CID 52512096
(3R,4S)-N-benzyl-4-(1-methylpyrazol-4-yl)-N-(1-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 120925137
1-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropan-2-one
CID 62051873
(2S)-N-benzyl-2-[benzyl-(2-thiophen-2-ylacetyl)amino]-2-(2-methylphenyl)acetamide
CID 1434299
N-benzyl-2-(2-methylphenyl)-N-propan-2-ylacetamide
CID 113098358
2-[benzyl-(2-phenylacetyl)amino]-N-(2-hydroxyethyl)propanamide
CID 133148954

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide (CID 166421865) is N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccccc1CC(=O)N(Cc1ccccc1)C(C)c1cccs1.
What is the InChIKey of N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The InChIKey is GZFBDSADFOORRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-3-24(28)26-17-22-13-8-7-12-21(22)16-25(29)27(18-20-10-5-4-6-11-20)19(2)23-14-9-15-30-23/h3-15,19H,1,16-18H2,2H3,(H,26,28).
What are the key properties of N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide has a molecular weight of 418.56 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[benzyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166421865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).