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

C32H30N4O2S — CID 164829057

IUPAC2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3ccc4ccn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIInChI=1S/C32H30N4O2S/c1-35-17-13-24(14-18-35)22-7-9-23(10-8-22)27-12-11-25-15-19-36(31(38)28(25)21-27)29(26-5-3-2-4-6-26)30(37)34-32-33-16-20-39-32/h2-12,15-16,19-21,24,29H,13-14,17-18H2,1H3,(H,33,34,37)
InChIKeyMYJYLZOUVLGJIC-UHFFFAOYSA-N
MW534.69 g/mol
LogP6.16
Rot. Bonds6

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

2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 164829057) has the molecular formula C32H30N4O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID164829057
Molecular FormulaC32H30N4O2S
Molecular Weight534.69 g/mol
Exact Mass534.21
IUPAC Name2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3ccc4ccn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIInChI=1S/C32H30N4O2S/c1-35-17-13-24(14-18-35)22-7-9-23(10-8-22)27-12-11-25-15-19-36(31(38)28(25)21-27)29(26-5-3-2-4-6-26)30(37)34-32-33-16-20-39-32/h2-12,15-16,19-21,24,29H,13-14,17-18H2,1H3,(H,33,34,37)
InChIKeyMYJYLZOUVLGJIC-UHFFFAOYSA-N
XLogP6.16
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 164829057) is 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCC(c2ccc(-c3ccc4ccn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1.
What is the InChIKey of 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is MYJYLZOUVLGJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2S/c1-35-17-13-24(14-18-35)22-7-9-23(10-8-22)27-12-11-25-15-19-36(31(38)28(25)21-27)29(26-5-3-2-4-6-26)30(37)34-32-33-16-20-39-32/h2-12,15-16,19-21,24,29H,13-14,17-18H2,1H3,(H,33,34,37).
What are the key properties of 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 534.69 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 164829057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).