2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid

C13H17N3O3S — CID 114325338

IUPAC2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCC1CSCCN1C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H17N3O3S/c1-9-8-20-5-4-16(9)13(19)15-7-11-6-10(12(17)18)2-3-14-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyMJSZBKSKFJGHOT-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.43
Rot. Bonds3

About 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid

2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid (PubChem CID 114325338) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
PubChem CID114325338
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCC1CSCCN1C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H17N3O3S/c1-9-8-20-5-4-16(9)13(19)15-7-11-6-10(12(17)18)2-3-14-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyMJSZBKSKFJGHOT-UHFFFAOYSA-N
XLogP1.43
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(((2-((2-(Dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic acid
CID 86346639
Kdoam-1
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CID 91938043
2-[[(1-Ethyl-2-oxopyrrolidin-3-yl)methylamino]methyl]pyridine-4-carboxylic acid
CID 118420829
2-[[[(3R)-1-ethyl-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 118420859
2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 127030272
2-({[(Tert-butoxy)carbonyl]amino}methyl)pyridine-4-carboxylic acid
CID 21949790
2-[[(Phenylmethyl)amino]methyl]pyridine-4-Carboxylic Acid
CID 84153874
2-[3-[Hexyl(methyl)amino]propylcarbamoyl]pyridine-4-carboxylic acid
CID 155528821
2-[[[2-[Ethyl-[2-[ethyl(methyl)amino]ethyl]amino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid
CID 177383166
2-[[[2-[Ethyl-[2-[methyl(propyl)amino]ethyl]amino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid
CID 177383167
2-[[[2-[Ethyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid
CID 177383168

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid (CID 114325338) is 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid is CC1CSCCN1C(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is MJSZBKSKFJGHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-8-20-5-4-16(9)13(19)15-7-11-6-10(12(17)18)2-3-14-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).