ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide

C28H37N3OS — CID 144711617

IUPACethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCC.CCN(C)Sc1ccc(NC(=O)c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1
InChIInChI=1S/C26H31N3OS.C2H6/c1-3-28(2)31-25-14-12-24(13-15-25)27-26(30)22-10-8-20(9-11-22)18-29-17-16-21-6-4-5-7-23(21)19-29;1-2/h5,7-15H,3-4,6,16-19H2,1-2H3,(H,27,30);1-2H3
InChIKeyZGQAJVNKVAQUQN-UHFFFAOYSA-N
MW463.69 g/mol
LogP6.78
Rot. Bonds7

About ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide

ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 144711617) has the molecular formula C28H37N3OS and a molecular weight of 463.69 g/mol. Its IUPAC name is ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound Nameethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID144711617
Molecular FormulaC28H37N3OS
Molecular Weight463.69 g/mol
Exact Mass463.27
IUPAC Nameethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCC.CCN(C)Sc1ccc(NC(=O)c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1
InChIInChI=1S/C26H31N3OS.C2H6/c1-3-28(2)31-25-14-12-24(13-15-25)27-26(30)22-10-8-20(9-11-22)18-29-17-16-21-6-4-5-7-23(21)19-29;1-2/h5,7-15H,3-4,6,16-19H2,1-2H3,(H,27,30);1-2H3
InChIKeyZGQAJVNKVAQUQN-UHFFFAOYSA-N
XLogP6.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 144711618
4-hydroxysulfanyl-N-methylaniline;4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzaldehyde
CID 144711736
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444
N-[4-(diethylsulfamoyl)phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 41468608
N-[4-(diethylaminomethyl)phenyl]-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 99953059
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
N-(4-acetylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 5132306
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
CID 1322771
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-(phenylcarbamoylamino)benzamide
CID 60510762
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoic acid
CID 46772046
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 144711617) is ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide is CC.CCN(C)Sc1ccc(NC(=O)c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1.
What is the InChIKey of ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is ZGQAJVNKVAQUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS.C2H6/c1-3-28(2)31-25-14-12-24(13-15-25)27-26(30)22-10-8-20(9-11-22)18-29-17-16-21-6-4-5-7-23(21)19-29;1-2/h5,7-15H,3-4,6,16-19H2,1-2H3,(H,27,30);1-2H3.
What are the key properties of ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide?
ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 463.69 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 144711617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).