2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide

C17H17N3O2S — CID 94822682

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCc1nccs1
InChIInChI=1S/C17H17N3O2S/c1-12(21)20-8-6-13-4-2-3-5-14(13)15(20)10-16(22)19-11-17-18-7-9-23-17/h2-9,15H,10-11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyUHVORNDJMBGHTI-HNNXBMFYSA-N
MW327.41 g/mol
LogP2.72
Rot. Bonds4

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide (PubChem CID 94822682) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
PubChem CID94822682
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCc1nccs1
InChIInChI=1S/C17H17N3O2S/c1-12(21)20-8-6-13-4-2-3-5-14(13)15(20)10-16(22)19-11-17-18-7-9-23-17/h2-9,15H,10-11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyUHVORNDJMBGHTI-HNNXBMFYSA-N
XLogP2.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370303
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430
benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
CID 51238546
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-quinolin-8-ylethyl)acetamide
CID 51930335
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 8529460
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide (CID 94822682) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCc1nccs1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide?
The InChIKey is UHVORNDJMBGHTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12(21)20-8-6-13-4-2-3-5-14(13)15(20)10-16(22)19-11-17-18-7-9-23-17/h2-9,15H,10-11H2,1H3,(H,19,22)/t15-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide has a molecular weight of 327.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 94822682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).