4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

C30H28N2OS — CID 4265444

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C30H28N2OS/c33-30(31-28-16-12-24(13-17-28)22-34-29-8-2-1-3-9-29)26-14-10-23(11-15-26)20-32-19-18-25-6-4-5-7-27(25)21-32/h1-17H,18-22H2,(H,31,33)
InChIKeyKEBGKLFCQOGUEO-UHFFFAOYSA-N
MW464.63 g/mol
LogP6.79
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (PubChem CID 4265444) has the molecular formula C30H28N2OS and a molecular weight of 464.63 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
PubChem CID4265444
Molecular FormulaC30H28N2OS
Molecular Weight464.63 g/mol
Exact Mass464.19
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C30H28N2OS/c33-30(31-28-16-12-24(13-17-28)22-34-29-8-2-1-3-9-29)26-14-10-23(11-15-26)20-32-19-18-25-6-4-5-7-27(25)21-32/h1-17H,18-22H2,(H,31,33)
InChIKeyKEBGKLFCQOGUEO-UHFFFAOYSA-N
XLogP6.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
CID 1322771
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 90448638
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
CID 144711652
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100741141
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 43880555
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide
CID 144711689
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
CID 90448830
N-(2,3-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1202921
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (CID 4265444) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The InChIKey is KEBGKLFCQOGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2OS/c33-30(31-28-16-12-24(13-17-28)22-34-29-8-2-1-3-9-29)26-14-10-23(11-15-26)20-32-19-18-25-6-4-5-7-27(25)21-32/h1-17H,18-22H2,(H,31,33).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide has a molecular weight of 464.63 g/mol, XLogP of 6.79, 7 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-[4-(phenylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 4265444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).