2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide

C17H24N2OS — CID 56786129

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide
SMILESCC(C(=O)NC1CCSCC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H24N2OS/c1-13(17(20)18-16-7-10-21-11-8-16)19-9-6-14-4-2-3-5-15(14)12-19/h2-5,13,16H,6-12H2,1H3,(H,18,20)
InChIKeyGKNKXARNTNEPHA-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.44
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide (PubChem CID 56786129) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide
PubChem CID56786129
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide
SMILESCC(C(=O)NC1CCSCC1)N1CCc2ccccc2C1
InChIInChI=1S/C17H24N2OS/c1-13(17(20)18-16-7-10-21-11-8-16)19-9-6-14-4-2-3-5-15(14)12-19/h2-5,13,16H,6-12H2,1H3,(H,18,20)
InChIKeyGKNKXARNTNEPHA-UHFFFAOYSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4781124
(2R)-N-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 97063673
methyl (3R)-3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]amino]piperidine-1-carboxylate
CID 96516984
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]propanamide
CID 96516852
(2R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32718919
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(6R)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]propanamide
CID 95765302
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9345941
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
CID 119523145
(2R)-N-cyclopropyl-2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 35913843

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide (CID 56786129) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide is CC(C(=O)NC1CCSCC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide?
The InChIKey is GKNKXARNTNEPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-13(17(20)18-16-7-10-21-11-8-16)19-9-6-14-4-2-3-5-15(14)12-19/h2-5,13,16H,6-12H2,1H3,(H,18,20).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide has a molecular weight of 304.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide is sourced from PubChem (CID 56786129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).