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

C35H33N5O2S — CID 67004076

IUPAC(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)N(Cc2ccc(-n3cccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C35H33N5O2S/c1-26-36-23-32(43-26)16-17-34(41)39(24-28-12-14-31(15-13-28)40-20-7-19-37-40)33(22-27-8-3-2-4-9-27)35(42)38-21-18-29-10-5-6-11-30(29)25-38/h2-17,19-20,23,33H,18,21-22,24-25H2,1H3/b17-16+/t33-/m0/s1
InChIKeyODBFYESPNGZNBL-LFHMGQAQSA-N
MW587.75 g/mol
LogP5.88
Rot. Bonds9

About (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-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-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 67004076) has the molecular formula C35H33N5O2S and a molecular weight of 587.75 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-5-yl)-N-[(4-pyrazol-1-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-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
PubChem CID67004076
Molecular FormulaC35H33N5O2S
Molecular Weight587.75 g/mol
Exact Mass587.24
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-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)N(Cc2ccc(-n3cccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)s1
InChIInChI=1S/C35H33N5O2S/c1-26-36-23-32(43-26)16-17-34(41)39(24-28-12-14-31(15-13-28)40-20-7-19-37-40)33(22-27-8-3-2-4-9-27)35(42)38-21-18-29-10-5-6-11-30(29)25-38/h2-17,19-20,23,33H,18,21-22,24-25H2,1H3/b17-16+/t33-/m0/s1
InChIKeyODBFYESPNGZNBL-LFHMGQAQSA-N
XLogP5.88
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-5-yl)-N-[(4-pyrazol-1-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-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide (CID 67004076) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-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-5-yl)-N-[(4-pyrazol-1-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-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is Cc1ncc(/C=C/C(=O)N(Cc2ccc(-n3cccn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)s1.
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-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is ODBFYESPNGZNBL-LFHMGQAQSA-N. The full InChI is InChI=1S/C35H33N5O2S/c1-26-36-23-32(43-26)16-17-34(41)39(24-28-12-14-31(15-13-28)40-20-7-19-37-40)33(22-27-8-3-2-4-9-27)35(42)38-21-18-29-10-5-6-11-30(29)25-38/h2-17,19-20,23,33H,18,21-22,24-25H2,1H3/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-5-yl)-N-[(4-pyrazol-1-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-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 (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 67004076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).