N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide

C21H27N3OS — CID 32843065

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NC[C@H](C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3OS/c1-15(2)19(24-12-10-16-7-4-5-8-17(16)14-24)13-23-20(25)18-9-6-11-22-21(18)26-3/h4-9,11,15,19H,10,12-14H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyHWURZQOHMMJDTK-LJQANCHMSA-N
MW369.53 g/mol
LogP3.62
Rot. Bonds6

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 32843065) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID32843065
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NC[C@H](C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3OS/c1-15(2)19(24-12-10-16-7-4-5-8-17(16)14-24)13-23-20(25)18-9-6-11-22-21(18)26-3/h4-9,11,15,19H,10,12-14H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyHWURZQOHMMJDTK-LJQANCHMSA-N
XLogP3.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide with MolForge

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea
CID 110403233
N-(2-hydroxy-2-phenylethyl)-2-methylsulfanylpyridine-3-carboxamide
CID 43391291
N-(4-hydroxy-2-methylbutyl)-2-methylsulfanylpyridine-3-carboxamide
CID 66108999
N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 94821178
N-(2,3-dihydroxypropyl)-2-methylsulfanylpyridine-3-carboxamide
CID 66175806
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-6,7-dihydro-4H-furo[3,4-c]pyran-1-carboxamide
CID 126801333
N-ethyl-2-methylsulfanylpyridine-3-carboxamide
CID 18712295
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968769
3-amino-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrazine-2-carboxamide
CID 32929129
1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide
CID 33413147
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 135930642
4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide
CID 95234085

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide (CID 32843065) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NC[C@H](C(C)C)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is HWURZQOHMMJDTK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-15(2)19(24-12-10-16-7-4-5-8-17(16)14-24)13-23-20(25)18-9-6-11-22-21(18)26-3/h4-9,11,15,19H,10,12-14H2,1-3H3,(H,23,25)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 369.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 32843065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).