2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C31H29N5O2S — CID 164829051

IUPAC2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4ccn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIInChI=1S/C31H29N5O2S/c1-34-16-18-35(19-17-34)26-11-9-22(10-12-26)25-8-7-23-13-15-36(30(38)27(23)21-25)28(24-5-3-2-4-6-24)29(37)33-31-32-14-20-39-31/h2-15,20-21,28H,16-19H2,1H3,(H,32,33,37)
InChIKeyPZYIOUIJGNDIOP-UHFFFAOYSA-N
MW535.67 g/mol
LogP5.10
Rot. Bonds6

About 2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 164829051) has the molecular formula C31H29N5O2S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID164829051
Molecular FormulaC31H29N5O2S
Molecular Weight535.67 g/mol
Exact Mass535.20
IUPAC Name2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4ccn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIInChI=1S/C31H29N5O2S/c1-34-16-18-35(19-17-34)26-11-9-22(10-12-26)25-8-7-23-13-15-36(30(38)27(23)21-25)28(24-5-3-2-4-6-24)29(37)33-31-32-14-20-39-31/h2-15,20-21,28H,16-19H2,1H3,(H,32,33,37)
InChIKeyPZYIOUIJGNDIOP-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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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 164829051) is 2-[7-[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-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3ccc4ccn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1.
What is the InChIKey of 2-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PZYIOUIJGNDIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2S/c1-34-16-18-35(19-17-34)26-11-9-22(10-12-26)25-8-7-23-13-15-36(30(38)27(23)21-25)28(24-5-3-2-4-6-24)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-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[7-[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-[7-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 164829051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).