4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide

C24H24N2OS — CID 1322771

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C24H24N2OS/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27)
InChIKeyOWNLMVNSQNQECB-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.22
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide (PubChem CID 1322771) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
PubChem CID1322771
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C24H24N2OS/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27)
InChIKeyOWNLMVNSQNQECB-UHFFFAOYSA-N
XLogP5.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide
CID 123711172
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
N-(2,3-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1202921
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100549816
N-(3-methylsulfanylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9402797
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-fluorophenyl)methyl]benzamide
CID 53279655
N-(3-methylsulfanylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 8761868
2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9403087
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide (CID 1322771) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide is CSc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide?
The InChIKey is OWNLMVNSQNQECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide has a molecular weight of 388.54 g/mol, XLogP of 5.22, 5 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-(3-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 1322771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).