1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid

C15H13N3O2S — CID 106767085

IUPAC1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NCCc2cscn2)c2ccccc12
InChIInChI=1S/C15H13N3O2S/c19-15(20)13-7-17-14(12-4-2-1-3-11(12)13)16-6-5-10-8-21-9-18-10/h1-4,7-9H,5-6H2,(H,16,17)(H,19,20)
InChIKeyYVJBEIBABKEDMX-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.04
Rot. Bonds5

About 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid

1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid (PubChem CID 106767085) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid
PubChem CID106767085
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(NCCc2cscn2)c2ccccc12
InChIInChI=1S/C15H13N3O2S/c19-15(20)13-7-17-14(12-4-2-1-3-11(12)13)16-6-5-10-8-21-9-18-10/h1-4,7-9H,5-6H2,(H,16,17)(H,19,20)
InChIKeyYVJBEIBABKEDMX-UHFFFAOYSA-N
XLogP3.04
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
CID 106766757
5-bromo-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carboxylic acid
CID 55260858
6-chloro-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carboxylic acid
CID 63824843
1-amino-N-[2-(1,3-thiazol-4-yl)ethyl]isoquinoline-4-carboxamide
CID 106771922
4-chloro-N-[2-(1,3-thiazol-4-yl)ethyl]phthalazin-1-amine
CID 63824711
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
CID 106766776
2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 107540309
5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]isoquinolin-1-amine
CID 106538603

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid (CID 106767085) is 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid is O=C(O)c1cnc(NCCc2cscn2)c2ccccc12.
What is the InChIKey of 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid?
The InChIKey is YVJBEIBABKEDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-15(20)13-7-17-14(12-4-2-1-3-11(12)13)16-6-5-10-8-21-9-18-10/h1-4,7-9H,5-6H2,(H,16,17)(H,19,20).
What are the key properties of 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid?
1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid has a molecular weight of 299.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).