2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone

C16H19N3OS — CID 4279123

IUPAC2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2nccc3ccccc23)CC1
InChIInChI=1S/C16H19N3OS/c1-18-8-10-19(11-9-18)15(20)12-21-16-14-5-3-2-4-13(14)6-7-17-16/h2-7H,8-12H2,1H3
InChIKeyYWYQSRHOSZXRHU-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.10
Rot. Bonds3

About 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone

2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 4279123) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID4279123
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2nccc3ccccc23)CC1
InChIInChI=1S/C16H19N3OS/c1-18-8-10-19(11-9-18)15(20)12-21-16-14-5-3-2-4-13(14)6-7-17-16/h2-7H,8-12H2,1H3
InChIKeyYWYQSRHOSZXRHU-UHFFFAOYSA-N
XLogP2.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 27235556
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 3244359
2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 50838812
ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
CID 16766229
1-(1-methylpiperidin-4-yl)sulfanylisoquinoline
CID 10729940
N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide
CID 27209739
1-(4-methylpiperazin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 119040973
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
1-(4-methylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2378987
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1-methylpyrrolo[3,2-c]pyridin-4-yl)sulfanylethanone
CID 50838853
3-cyclopentyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 78764352
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone (CID 4279123) is 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSc2nccc3ccccc23)CC1.
What is the InChIKey of 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YWYQSRHOSZXRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-18-8-10-19(11-9-18)15(20)12-21-16-14-5-3-2-4-13(14)6-7-17-16/h2-7H,8-12H2,1H3.
What are the key properties of 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 301.41 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4279123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).