2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H21N3O4S — CID 114943629

IUPAC2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOC(C)(C)CNC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H21N3O4S/c1-5-20-13(3,4)7-15-12(19)14-6-9-16-8(2)10(21-9)11(17)18/h5-7H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyXNKSATIEMGNHFP-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.76
Rot. Bonds7

About 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114943629) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID114943629
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOC(C)(C)CNC(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H21N3O4S/c1-5-20-13(3,4)7-15-12(19)14-6-9-16-8(2)10(21-9)11(17)18/h5-7H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyXNKSATIEMGNHFP-UHFFFAOYSA-N
XLogP1.76
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 114943629) is 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCOC(C)(C)CNC(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XNKSATIEMGNHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-20-13(3,4)7-15-12(19)14-6-9-16-8(2)10(21-9)11(17)18/h5-7H2,1-4H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114943629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).