2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C31H29N5O2S — CID 164828972

IUPAC2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)ccc4c3)cc2)CC1
InChIInChI=1S/C31H29N5O2S/c1-34-16-18-35(19-17-34)26-10-7-22(8-11-26)24-9-12-27-25(21-24)13-15-36(30(27)38)28(23-5-3-2-4-6-23)29(37)33-31-32-14-20-39-31/h2-15,20-21,28H,16-19H2,1H3,(H,32,33,37)
InChIKeyDABOWPJSHYZQFR-UHFFFAOYSA-N
MW535.67 g/mol
LogP5.10
Rot. Bonds6

About 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 164828972) has the molecular formula C31H29N5O2S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID164828972
Molecular FormulaC31H29N5O2S
Molecular Weight535.67 g/mol
Exact Mass535.20
IUPAC Name2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)ccc4c3)cc2)CC1
InChIInChI=1S/C31H29N5O2S/c1-34-16-18-35(19-17-34)26-10-7-22(8-11-26)24-9-12-27-25(21-24)13-15-36(30(27)38)28(23-5-3-2-4-6-23)29(37)33-31-32-14-20-39-31/h2-15,20-21,28H,16-19H2,1H3,(H,32,33,37)
InChIKeyDABOWPJSHYZQFR-UHFFFAOYSA-N
XLogP5.10
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4,5-dimethylbenzylthio)thiazol-2-yl)-4-((3,3-dimethylbutan-2-ylamino)methyl)benzamide
CID 11527400
2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351555
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829002
2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829038
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829043
2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829044
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829060
3-((2-acetamidothiazol-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 54586232
2-(3-fluorophenyl)-2-[5-[4-(1-methylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 168278413
2-[5-[4-(1-methylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 168288146
2-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 577307
N-(5-(3-(1-acetylpiperazine-4-carbonyl)phenylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 9914277

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 164828972) is 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)ccc4c3)cc2)CC1.
What is the InChIKey of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is DABOWPJSHYZQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2S/c1-34-16-18-35(19-17-34)26-10-7-22(8-11-26)24-9-12-27-25(21-24)13-15-36(30(27)38)28(23-5-3-2-4-6-23)29(37)33-31-32-14-20-39-31/h2-15,20-21,28H,16-19H2,1H3,(H,32,33,37).
What are the key properties of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 535.67 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 164828972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).