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

C26H31N3OS — CID 144711618

IUPACN-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCCN(C)Sc1ccc(NC(=O)c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1
InChIInChI=1S/C26H31N3OS/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/h5,7-15H,3-4,6,16-19H2,1-2H3,(H,27,30)
InChIKeyICYBHVXIZDTANA-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.75
Rot. Bonds7

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

N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 144711618) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID144711618
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC NameN-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCCN(C)Sc1ccc(NC(=O)c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1
InChIInChI=1S/C26H31N3OS/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/h5,7-15H,3-4,6,16-19H2,1-2H3,(H,27,30)
InChIKeyICYBHVXIZDTANA-UHFFFAOYSA-N
XLogP5.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 144711618) is N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide is CCN(C)Sc1ccc(NC(=O)c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1.
What is the InChIKey of N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is ICYBHVXIZDTANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/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/h5,7-15H,3-4,6,16-19H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide?
N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 433.62 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[ethyl(methyl)amino]sulfanylphenyl]-4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 144711618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).