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

C15H16N2O2S — CID 166291482

IUPAC2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1cnsc1CN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H16N2O2S/c1-10-7-16-20-14(10)9-17-6-5-12-11(8-17)3-2-4-13(12)15(18)19/h2-4,7H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyHMEKHMZVUPHQJZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.71
Rot. Bonds3

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

2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 166291482) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID166291482
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1cnsc1CN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H16N2O2S/c1-10-7-16-20-14(10)9-17-6-5-12-11(8-17)3-2-4-13(12)15(18)19/h2-4,7H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyHMEKHMZVUPHQJZ-UHFFFAOYSA-N
XLogP2.71
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 166291488
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559311
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559501
2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559402
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 167762623
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 69047243
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 166291482) is 2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is Cc1cnsc1CN1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is HMEKHMZVUPHQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10-7-16-20-14(10)9-17-6-5-12-11(8-17)3-2-4-13(12)15(18)19/h2-4,7H,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 166291482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).