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

C15H13N3O2S — CID 106766779

IUPAC1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
SMILESCc1csc(CNc2ncc(C(=O)O)c3ccccc23)n1
InChIInChI=1S/C15H13N3O2S/c1-9-8-21-13(18-9)7-17-14-11-5-3-2-4-10(11)12(6-16-14)15(19)20/h2-6,8H,7H2,1H3,(H,16,17)(H,19,20)
InChIKeyRFKWQEDUPFFFSY-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.31
Rot. Bonds4

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

1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid (PubChem CID 106766779) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
PubChem CID106766779
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
SMILESCc1csc(CNc2ncc(C(=O)O)c3ccccc23)n1
InChIInChI=1S/C15H13N3O2S/c1-9-8-21-13(18-9)7-17-14-11-5-3-2-4-10(11)12(6-16-14)15(19)20/h2-6,8H,7H2,1H3,(H,16,17)(H,19,20)
InChIKeyRFKWQEDUPFFFSY-UHFFFAOYSA-N
XLogP3.31
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
CID 106766776
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106373085
4-N-[(4-methyl-1,3-thiazol-2-yl)methyl]quinazoline-2,4-diamine
CID 80807558
5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 62516219
1-[(1-methylpyrazol-4-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766904
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 114907279
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
CID 106766757
1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid
CID 106767085
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
CID 63886101
N,N-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 115688049

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid (CID 106766779) is 1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid is Cc1csc(CNc2ncc(C(=O)O)c3ccccc23)n1.
What is the InChIKey of 1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid?
The InChIKey is RFKWQEDUPFFFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-8-21-13(18-9)7-17-14-11-5-3-2-4-10(11)12(6-16-14)15(19)20/h2-6,8H,7H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid?
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid has a molecular weight of 299.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106766779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).