2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide

C20H25N3O2S — CID 78817959

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C20H25N3O2S/c1-13(24)23-10-9-14-7-5-6-8-15(14)16(23)11-18(25)22-19-21-17(12-26-19)20(2,3)4/h5-8,12,16H,9-11H2,1-4H3,(H,21,22,25)
InChIKeyDLCURUIFDMSTKF-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.92
Rot. Bonds3

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide (PubChem CID 78817959) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
PubChem CID78817959
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C20H25N3O2S/c1-13(24)23-10-9-14-7-5-6-8-15(14)16(23)11-18(25)22-19-21-17(12-26-19)20(2,3)4/h5-8,12,16H,9-11H2,1-4H3,(H,21,22,25)
InChIKeyDLCURUIFDMSTKF-UHFFFAOYSA-N
XLogP3.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide (CID 78817959) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1nc(C(C)(C)C)cs1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is DLCURUIFDMSTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13(24)23-10-9-14-7-5-6-8-15(14)16(23)11-18(25)22-19-21-17(12-26-19)20(2,3)4/h5-8,12,16H,9-11H2,1-4H3,(H,21,22,25).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 371.51 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 78817959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).