2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide

C17H21N3OS — CID 69447751

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide
SMILESCc1cnc(C(C)NC(=O)CN2CCc3ccccc3C2)s1
InChIInChI=1S/C17H21N3OS/c1-12-9-18-17(22-12)13(2)19-16(21)11-20-8-7-14-5-3-4-6-15(14)10-20/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,21)
InChIKeyOUZBSEHMTUJNSG-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.69
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide (PubChem CID 69447751) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide
PubChem CID69447751
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide
SMILESCc1cnc(C(C)NC(=O)CN2CCc3ccccc3C2)s1
InChIInChI=1S/C17H21N3OS/c1-12-9-18-17(22-12)13(2)19-16(21)11-20-8-7-14-5-3-4-6-15(14)10-20/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,21)
InChIKeyOUZBSEHMTUJNSG-UHFFFAOYSA-N
XLogP2.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide (CID 69447751) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide is Cc1cnc(C(C)NC(=O)CN2CCc3ccccc3C2)s1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide?
The InChIKey is OUZBSEHMTUJNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-9-18-17(22-12)13(2)19-16(21)11-20-8-7-14-5-3-4-6-15(14)10-20/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide has a molecular weight of 315.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 69447751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).