1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid

C14H11N3O2S — CID 106766776

IUPAC1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NCc2nccs2)c2ccccc12
InChIInChI=1S/C14H11N3O2S/c18-14(19)11-7-16-13(10-4-2-1-3-9(10)11)17-8-12-15-5-6-20-12/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyOVTKRKAWQJLLII-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.00
Rot. Bonds4

About 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid

1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid (PubChem CID 106766776) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
PubChem CID106766776
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NCc2nccs2)c2ccccc12
InChIInChI=1S/C14H11N3O2S/c18-14(19)11-7-16-13(10-4-2-1-3-9(10)11)17-8-12-15-5-6-20-12/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyOVTKRKAWQJLLII-UHFFFAOYSA-N
XLogP3.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766779
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
4-(1,3-thiazol-2-ylmethylamino)quinazoline-2-carboxylic acid
CID 62406409
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106373085
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-[(1-methylpyrazol-4-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766904
1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
CID 106766757
3-(1,3-thiazol-2-ylmethylamino)pyrazine-2-carboxylic acid
CID 62709979
1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
CID 106767433
5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine
CID 113350183
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid (CID 106766776) is 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid is O=C(O)c1cnc(NCc2nccs2)c2ccccc12.
What is the InChIKey of 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid?
The InChIKey is OVTKRKAWQJLLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-14(19)11-7-16-13(10-4-2-1-3-9(10)11)17-8-12-15-5-6-20-12/h1-7H,8H2,(H,16,17)(H,18,19).
What are the key properties of 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid?
1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid has a molecular weight of 285.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).