N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide

C35H33N5O2S — CID 66913589

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913589) has the molecular formula C35H33N5O2S and a molecular weight of 587.75 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 66913589
• Molecular Formula: C35H33N5O2S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
• SMILES: Cc1ncsc1C=CC(=O)N(Cc1ccc(-n2cccn2)cc1)C(Cc1ccccc1)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C35H33N5O2S/c1-26-33(43-25-36-26)16-17-34(41)39(23-28-12-14-31(15-13-28)40-20-7-19-37-40)32(22-27-8-3-2-4-9-27)35(42)38-21-18-29-10-5-6-11-30(29)24-38/h2-17,19-20,25,32H,18,21-24H2,1H3
• InChIKey: BTVAEKHSOBDPBN-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	5.88
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 N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?

The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (CID 66913589) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide.

What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?

The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is Cc1ncsc1C=CC(=O)N(Cc1ccc(-n2cccn2)cc1)C(Cc1ccccc1)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?

The InChIKey is BTVAEKHSOBDPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2S/c1-26-33(43-25-36-26)16-17-34(41)39(23-28-12-14-31(15-13-28)40-20-7-19-37-40)32(22-27-8-3-2-4-9-27)35(42)38-21-18-29-10-5-6-11-30(29)24-38/h2-17,19-20,25,32H,18,21-24H2,1H3.

What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 587.75 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).