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

C12H17N3O4S — CID 66379785

IUPAC2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)NCC1CCCCO1
InChIInChI=1S/C12H17N3O4S/c16-11(17)9-7-20-10(15-9)6-14-12(18)13-5-8-3-1-2-4-19-8/h7-8H,1-6H2,(H,16,17)(H2,13,14,18)
InChIKeyMGLAIZMTRNWUKW-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.21
Rot. Bonds5

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

2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379785) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379785
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)NCC1CCCCO1
InChIInChI=1S/C12H17N3O4S/c16-11(17)9-7-20-10(15-9)6-14-12(18)13-5-8-3-1-2-4-19-8/h7-8H,1-6H2,(H,16,17)(H2,13,14,18)
InChIKeyMGLAIZMTRNWUKW-UHFFFAOYSA-N
XLogP1.21
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[2-[(2S)-oxolan-2-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372483
2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374334
2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81043037
2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106020912
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 80594027
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 113475823
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244819
2-[[[5-(oxolan-2-yl)-1,3-oxazole-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245130
2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294

Frequently Asked Questions

What is the IUPAC name of 2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66379785) is 2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCc1nc(C(=O)O)cs1)NCC1CCCCO1.
What is the InChIKey of 2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MGLAIZMTRNWUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-11(17)9-7-20-10(15-9)6-14-12(18)13-5-8-3-1-2-4-19-8/h7-8H,1-6H2,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).