4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid

C9H13N3O3S — CID 103246287

IUPAC4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCNC(=O)C(C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-5(7(13)10-2)11-3-6-4-16-8(12-6)9(14)15/h4-5,11H,3H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyZASYZKYSDADTCR-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.07
Rot. Bonds5

About 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103246287) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103246287
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCNC(=O)C(C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-5(7(13)10-2)11-3-6-4-16-8(12-6)9(14)15/h4-5,11H,3H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyZASYZKYSDADTCR-UHFFFAOYSA-N
XLogP0.07
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103248470
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103268696
4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 106004066
4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247696
N-methyl-2-(thiadiazol-4-ylmethylamino)propanamide
CID 61464284

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103246287) is 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid is CNC(=O)C(C)NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is ZASYZKYSDADTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5(7(13)10-2)11-3-6-4-16-8(12-6)9(14)15/h4-5,11H,3H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 243.29 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103246287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).