(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide

C36H33N5O2S — CID 44539362

About (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 44539362) has the molecular formula C36H33N5O2S and a molecular weight of 599.76 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 44539362
• Molecular Formula: C36H33N5O2S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.24
• IUPAC Name: (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
• SMILES: Cc1nc(/C=C/C(=O)N(Cc2ccc(-c3ncccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cs1
• InChI: InChI=1S/C36H33N5O2S/c1-26-39-32(25-44-26)16-17-34(42)41(23-28-12-14-30(15-13-28)35-37-19-7-20-38-35)33(22-27-8-3-2-4-9-27)36(43)40-21-18-29-10-5-6-11-31(29)24-40/h2-17,19-20,25,33H,18,21-24H2,1H3/b17-16+/t33-/m0/s1
• InChIKey: NKPNKESDRJAHBQ-LFHMGQAQSA-N
• XLogP: 6.15
• TPSA: 79.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (CID 44539362) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is Cc1nc(/C=C/C(=O)N(Cc2ccc(-c3ncccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cs1.

What is the InChIKey of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide?

The InChIKey is NKPNKESDRJAHBQ-LFHMGQAQSA-N. The full InChI is InChI=1S/C36H33N5O2S/c1-26-39-32(25-44-26)16-17-34(42)41(23-28-12-14-30(15-13-28)35-37-19-7-20-38-35)33(22-27-8-3-2-4-9-27)36(43)40-21-18-29-10-5-6-11-31(29)24-40/h2-17,19-20,25,33H,18,21-24H2,1H3/b17-16+/t33-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide?

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 599.76 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 44539362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).