4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide

C27H30N2OS — CID 2176305

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1ccccc1CSCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H30N2OS/c1-21-6-2-3-9-26(21)20-31-17-15-28-27(30)24-12-10-22(11-13-24)18-29-16-14-23-7-4-5-8-25(23)19-29/h2-13H,14-20H2,1H3,(H,28,30)
InChIKeyIJGLKMSKVDPCAD-UHFFFAOYSA-N
MW430.62 g/mol
LogP5.22
Rot. Bonds8

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 2176305) has the molecular formula C27H30N2OS and a molecular weight of 430.62 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
PubChem CID2176305
Molecular FormulaC27H30N2OS
Molecular Weight430.62 g/mol
Exact Mass430.21
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1ccccc1CSCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H30N2OS/c1-21-6-2-3-9-26(21)20-31-17-15-28-27(30)24-12-10-22(11-13-24)18-29-16-14-23-7-4-5-8-25(23)19-29/h2-13H,14-20H2,1H3,(H,28,30)
InChIKeyIJGLKMSKVDPCAD-UHFFFAOYSA-N
XLogP5.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126034363
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126034362
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 100719664
1-[(4-bromophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922978
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 17200373
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methyloxan-4-yl)methyl]benzamide
CID 118781776
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43918185
1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922965
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-fluorophenyl)methyl]benzamide
CID 53279655
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide (CID 2176305) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide is Cc1ccccc1CSCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is IJGLKMSKVDPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS/c1-21-6-2-3-9-26(21)20-31-17-15-28-27(30)24-12-10-22(11-13-24)18-29-16-14-23-7-4-5-8-25(23)19-29/h2-13H,14-20H2,1H3,(H,28,30).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 430.62 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 2176305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).