2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H19N3O5S — CID 91842848

IUPAC2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)CN(C)CC2COCCO2)sc1C(=O)O
InChIInChI=1S/C13H19N3O5S/c1-8-11(12(18)19)22-13(14-8)15-10(17)6-16(2)5-9-7-20-3-4-21-9/h9H,3-7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyYVMBFFKUILNHEM-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.44
Rot. Bonds6

About 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 91842848) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID91842848
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)CN(C)CC2COCCO2)sc1C(=O)O
InChIInChI=1S/C13H19N3O5S/c1-8-11(12(18)19)22-13(14-8)15-10(17)6-16(2)5-9-7-20-3-4-21-9/h9H,3-7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyYVMBFFKUILNHEM-UHFFFAOYSA-N
XLogP0.44
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-methyl-2-[[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]acetyl]amino]-1,3-thiazole-5-carboxylic acid
CID 135116888
2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82226333
4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
CID 28803672
4-methyl-2-[(2-phenylacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 28803701
1,4-dioxan-2-ylmethyl(methyl)carbamic acid
CID 68851137
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 3383835
4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154389
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[methyl(oxolan-3-ylmethyl)amino]acetamide
CID 131942969
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3911583
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1059457
2-[ethyl(oxolan-2-ylmethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765974
2-[2-(dimethylamino)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569882

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 91842848) is 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(=O)CN(C)CC2COCCO2)sc1C(=O)O.
What is the InChIKey of 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YVMBFFKUILNHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-8-11(12(18)19)22-13(14-8)15-10(17)6-16(2)5-9-7-20-3-4-21-9/h9H,3-7H2,1-2H3,(H,18,19)(H,14,15,17).
What are the key properties of 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,4-dioxan-2-ylmethyl(methyl)amino]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 91842848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).