N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide

C22H28N2OS — CID 55611498

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccccc1C(=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H28N2OS/c1-17(2)26-21-11-6-5-10-20(21)22(25)23-13-7-14-24-15-12-18-8-3-4-9-19(18)16-24/h3-6,8-11,17H,7,12-16H2,1-2H3,(H,23,25)
InChIKeyTXRLBJQSXQTTDG-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.37
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide (PubChem CID 55611498) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide
PubChem CID55611498
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccccc1C(=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H28N2OS/c1-17(2)26-21-11-6-5-10-20(21)22(25)23-13-7-14-24-15-12-18-8-3-4-9-19(18)16-24/h3-6,8-11,17H,7,12-16H2,1-2H3,(H,23,25)
InChIKeyTXRLBJQSXQTTDG-UHFFFAOYSA-N
XLogP4.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide
CID 119393290
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
CID 119946558
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024971
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]propane-2-sulfonamide
CID 47371840
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride
CID 119851308

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide (CID 55611498) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccccc1C(=O)NCCCN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide?
The InChIKey is TXRLBJQSXQTTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-17(2)26-21-11-6-5-10-20(21)22(25)23-13-7-14-24-15-12-18-8-3-4-9-19(18)16-24/h3-6,8-11,17H,7,12-16H2,1-2H3,(H,23,25).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide has a molecular weight of 368.55 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 55611498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).