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

C34H32N6O2S — CID 66913415

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
SMILESCc1ncsc1C=CC(=O)N(Cc1ccc(-n2cncn2)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C34H32N6O2S/c1-25-32(43-24-36-25)15-16-33(41)39(20-27-11-13-30(14-12-27)40-23-35-22-37-40)31(19-26-7-3-2-4-8-26)34(42)38-18-17-28-9-5-6-10-29(28)21-38/h2-16,22-24,31H,17-21H2,1H3/t31-/m0/s1
InChIKeyBSXVFJZSLLYWOM-HKBQPEDESA-N
MW588.74 g/mol
LogP5.27
Rot. Bonds9

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 66913415) has the molecular formula C34H32N6O2S and a molecular weight of 588.74 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID66913415
Molecular FormulaC34H32N6O2S
Molecular Weight588.74 g/mol
Exact Mass588.23
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
SMILESCc1ncsc1C=CC(=O)N(Cc1ccc(-n2cncn2)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C34H32N6O2S/c1-25-32(43-24-36-25)15-16-33(41)39(20-27-11-13-30(14-12-27)40-23-35-22-37-40)31(19-26-7-3-2-4-8-26)34(42)38-18-17-28-9-5-6-10-29(28)21-38/h2-16,22-24,31H,17-21H2,1H3/t31-/m0/s1
InChIKeyBSXVFJZSLLYWOM-HKBQPEDESA-N
XLogP5.27
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide (CID 66913415) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide is Cc1ncsc1C=CC(=O)N(Cc1ccc(-n2cncn2)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is BSXVFJZSLLYWOM-HKBQPEDESA-N. The full InChI is InChI=1S/C34H32N6O2S/c1-25-32(43-24-36-25)15-16-33(41)39(20-27-11-13-30(14-12-27)40-23-35-22-37-40)31(19-26-7-3-2-4-8-26)34(42)38-18-17-28-9-5-6-10-29(28)21-38/h2-16,22-24,31H,17-21H2,1H3/t31-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 588.74 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 66913415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).