2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C17H20N2O3S — CID 166267376

IUPAC2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOCc1nc(CN2CCc3c(C)cccc3C2C(=O)O)cs1
InChIInChI=1S/C17H20N2O3S/c1-11-4-3-5-14-13(11)6-7-19(16(14)17(20)21)8-12-10-23-15(18-12)9-22-2/h3-5,10,16H,6-9H2,1-2H3,(H,20,21)
InChIKeyXMIFLTKNWYZOMS-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.78
Rot. Bonds5

About 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 166267376) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID166267376
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOCc1nc(CN2CCc3c(C)cccc3C2C(=O)O)cs1
InChIInChI=1S/C17H20N2O3S/c1-11-4-3-5-14-13(11)6-7-19(16(14)17(20)21)8-12-10-23-15(18-12)9-22-2/h3-5,10,16H,6-9H2,1-2H3,(H,20,21)
InChIKeyXMIFLTKNWYZOMS-UHFFFAOYSA-N
XLogP2.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(methoxymethyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 110374734
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-(methoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 110374714
4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid
CID 122014806
2-[2-(methoxymethyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 110374732
3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784529
2-ethyl-4-[(2-phenylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 134050920
3-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-methylbenzoic acid
CID 60722313
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643382
1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
CID 71922623
1-(4-methoxy-2,3-dihydroindol-1-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 171483105
[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine
CID 167935793
N-ethyl-N-[4-[[2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 47054143

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 166267376) is 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COCc1nc(CN2CCc3c(C)cccc3C2C(=O)O)cs1.
What is the InChIKey of 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is XMIFLTKNWYZOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-4-3-5-14-13(11)6-7-19(16(14)17(20)21)8-12-10-23-15(18-12)9-22-2/h3-5,10,16H,6-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 166267376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).