N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C25H31N3O2S — CID 92901272

IUPACN-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCSc1ccc(CNC(=O)CN2CCc3ccccc3[C@@H]2C(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H31N3O2S/c1-31-21-11-9-19(10-12-21)17-26-23(29)18-28-16-13-20-7-3-4-8-22(20)24(28)25(30)27-14-5-2-6-15-27/h3-4,7-12,24H,2,5-6,13-18H2,1H3,(H,26,29)/t24-/m1/s1
InChIKeyRYIIRIQUKCMZPK-XMMPIXPASA-N
MW437.61 g/mol
LogP3.64
Rot. Bonds6

About N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 92901272) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID92901272
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCSc1ccc(CNC(=O)CN2CCc3ccccc3[C@@H]2C(=O)N2CCCCC2)cc1
InChIInChI=1S/C25H31N3O2S/c1-31-21-11-9-19(10-12-21)17-26-23(29)18-28-16-13-20-7-3-4-8-22(20)24(28)25(30)27-14-5-2-6-15-27/h3-4,7-12,24H,2,5-6,13-18H2,1H3,(H,26,29)/t24-/m1/s1
InChIKeyRYIIRIQUKCMZPK-XMMPIXPASA-N
XLogP3.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656
N-[(3,4-dimethylphenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901267
N-[(3,4-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847755
N-[(2-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847591
N-[(2,4-difluorophenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 95054661
N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847786
N-[(4-methoxyphenyl)methyl]-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901305
N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847464
N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901245
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901220
N-[(3-chlorophenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847919
N-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 97045286

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 92901272) is N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CSc1ccc(CNC(=O)CN2CCc3ccccc3[C@@H]2C(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is RYIIRIQUKCMZPK-XMMPIXPASA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-31-21-11-9-19(10-12-21)17-26-23(29)18-28-16-13-20-7-3-4-8-22(20)24(28)25(30)27-14-5-2-6-15-27/h3-4,7-12,24H,2,5-6,13-18H2,1H3,(H,26,29)/t24-/m1/s1.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 437.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 92901272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).