2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide

C17H18N4OS — CID 71968549

IUPAC2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCN(Cc1nccn1C)C(=O)CSc1nccc2ccccc12
InChIInChI=1S/C17H18N4OS/c1-20-10-9-18-15(20)11-21(2)16(22)12-23-17-14-6-4-3-5-13(14)7-8-19-17/h3-10H,11-12H2,1-2H3
InChIKeyHHAKHQCICQNVII-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.72
Rot. Bonds5

About 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide

2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 71968549) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID71968549
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
SMILESCN(Cc1nccn1C)C(=O)CSc1nccc2ccccc12
InChIInChI=1S/C17H18N4OS/c1-20-10-9-18-15(20)11-21(2)16(22)12-23-17-14-6-4-3-5-13(14)7-8-19-17/h3-10H,11-12H2,1-2H3
InChIKeyHHAKHQCICQNVII-UHFFFAOYSA-N
XLogP2.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 60962958
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
CID 104601433
3-(1H-indol-3-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 86908150
ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
CID 16766229
2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 4279123
2-(3-aminopyrazol-1-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 62112067
2-(azetidin-3-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 64612010
N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide
CID 27209739
5-amino-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 113383759
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 138994049
2-[1-(aminomethyl)cyclobutyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 81173284
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 107904600

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide (CID 71968549) is 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide is CN(Cc1nccn1C)C(=O)CSc1nccc2ccccc12.
What is the InChIKey of 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is HHAKHQCICQNVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-20-10-9-18-15(20)11-21(2)16(22)12-23-17-14-6-4-3-5-13(14)7-8-19-17/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide?
2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 326.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 71968549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).