2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid

C13H15N3O2S — CID 118420796

IUPAC2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid
SMILESCC(N[C@H](C)c1nccs1)c1cc(C(=O)O)ccn1
InChIInChI=1S/C13H15N3O2S/c1-8(16-9(2)12-15-5-6-19-12)11-7-10(13(17)18)3-4-14-11/h3-9,16H,1-2H3,(H,17,18)/t8?,9-/m1/s1
InChIKeyKTCBJBQXZMKCCR-YGPZHTELSA-N
MW277.35 g/mol
LogP2.65
Rot. Bonds5

About 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid

2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid (PubChem CID 118420796) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid
PubChem CID118420796
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid
SMILESCC(N[C@H](C)c1nccs1)c1cc(C(=O)O)ccn1
InChIInChI=1S/C13H15N3O2S/c1-8(16-9(2)12-15-5-6-19-12)11-7-10(13(17)18)3-4-14-11/h3-9,16H,1-2H3,(H,17,18)/t8?,9-/m1/s1
InChIKeyKTCBJBQXZMKCCR-YGPZHTELSA-N
XLogP2.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid (CID 118420796) is 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid is CC(N[C@H](C)c1nccs1)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid?
The InChIKey is KTCBJBQXZMKCCR-YGPZHTELSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(16-9(2)12-15-5-6-19-12)11-7-10(13(17)18)3-4-14-11/h3-9,16H,1-2H3,(H,17,18)/t8?,9-/m1/s1.
What are the key properties of 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid?
2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 118420796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).