2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C18H17N3O4S — CID 125150637

IUPAC2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C18H17N3O4S/c1-11(22)21-7-6-12-4-2-3-5-13(12)15(21)8-16(23)19-9-17-20-14(10-26-17)18(24)25/h2-7,10,15H,8-9H2,1H3,(H,19,23)(H,24,25)/t15-/m0/s1
InChIKeyFKVSZYUZDNVFON-HNNXBMFYSA-N
MW371.42 g/mol
LogP2.42
Rot. Bonds5

About 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 125150637) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID125150637
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C18H17N3O4S/c1-11(22)21-7-6-12-4-2-3-5-13(12)15(21)8-16(23)19-9-17-20-14(10-26-17)18(24)25/h2-7,10,15H,8-9H2,1H3,(H,19,23)(H,24,25)/t15-/m0/s1
InChIKeyFKVSZYUZDNVFON-HNNXBMFYSA-N
XLogP2.42
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 94822682
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370303
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 8529460
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-acetylpiperidin-4-yl)acetamide
CID 45352268
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 51238652
(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 124682868

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 125150637) is 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FKVSZYUZDNVFON-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-11(22)21-7-6-12-4-2-3-5-13(12)15(21)8-16(23)19-9-17-20-14(10-26-17)18(24)25/h2-7,10,15H,8-9H2,1H3,(H,19,23)(H,24,25)/t15-/m0/s1.
What are the key properties of 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 125150637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).