4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid

C12H16N2O4S — CID 115438507

IUPAC4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ncsc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H16N2O4S/c1-8-9(19-7-14-8)10(15)13-6-12(11(16)17)2-4-18-5-3-12/h7H,2-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyVEILCPRACLFSRO-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.06
Rot. Bonds4

About 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438507) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438507
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ncsc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H16N2O4S/c1-8-9(19-7-14-8)10(15)13-6-12(11(16)17)2-4-18-5-3-12/h7H,2-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyVEILCPRACLFSRO-UHFFFAOYSA-N
XLogP1.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435889
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 80711605
2-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215709
4-[[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542951
N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 106304691
4-[[(2-amino-1,3-thiazole-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439957
4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438424
4-[[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542359
4-methyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 75522368
4-methyl-N-(7-oxaspiro[3.5]nonan-3-yl)-1,3-thiazole-5-carboxamide
CID 122276409
4-[[(2-methylcyclopentene-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542195
4-[[[2-(6-methyl-3-pyridinyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541563

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 115438507) is 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid is Cc1ncsc1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is VEILCPRACLFSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8-9(19-7-14-8)10(15)13-6-12(11(16)17)2-4-18-5-3-12/h7H,2-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).