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

C10H14N2O3S — CID 80569084

IUPAC2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCN(c1nc(C(=O)O)cs1)C1CCOCC1
InChIInChI=1S/C10H14N2O3S/c1-12(7-2-4-15-5-3-7)10-11-8(6-16-10)9(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyDPFMCJRNWHSTNO-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.46
Rot. Bonds3

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

2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80569084) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80569084
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCN(c1nc(C(=O)O)cs1)C1CCOCC1
InChIInChI=1S/C10H14N2O3S/c1-12(7-2-4-15-5-3-7)10-11-8(6-16-10)9(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyDPFMCJRNWHSTNO-UHFFFAOYSA-N
XLogP1.46
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid (CID 80569084) is 2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid is CN(c1nc(C(=O)O)cs1)C1CCOCC1.
What is the InChIKey of 2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DPFMCJRNWHSTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-12(7-2-4-15-5-3-7)10-11-8(6-16-10)9(13)14/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid?
2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80569084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).