2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O4S — CID 115439687

IUPAC2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESNCC1(C(=O)NCc2nc(C(=O)O)cs2)CCOCC1
InChIInChI=1S/C12H17N3O4S/c13-7-12(1-3-19-4-2-12)11(18)14-5-9-15-8(6-20-9)10(16)17/h6H,1-5,7,13H2,(H,14,18)(H,16,17)
InChIKeySHUNJOHAYSXBQP-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.21
Rot. Bonds5

About 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 115439687) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID115439687
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESNCC1(C(=O)NCc2nc(C(=O)O)cs2)CCOCC1
InChIInChI=1S/C12H17N3O4S/c13-7-12(1-3-19-4-2-12)11(18)14-5-9-15-8(6-20-9)10(16)17/h6H,1-5,7,13H2,(H,14,18)(H,16,17)
InChIKeySHUNJOHAYSXBQP-UHFFFAOYSA-N
XLogP0.21
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245095
4-(aminomethyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120924757
4-(aminomethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]oxane-4-carboxamide
CID 120942222
2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527099
4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)oxane-4-carboxamide
CID 120940969
4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide
CID 115439740
2-[[(4-methylpiperidine-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381291
2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379791
2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372490
4-(aminomethyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]oxane-4-carboxamide
CID 120932270
4-(aminomethyl)-N-(thiophen-3-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120923213
2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 127597082

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 115439687) is 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is NCC1(C(=O)NCc2nc(C(=O)O)cs2)CCOCC1.
What is the InChIKey of 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SHUNJOHAYSXBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-7-12(1-3-19-4-2-12)11(18)14-5-9-15-8(6-20-9)10(16)17/h6H,1-5,7,13H2,(H,14,18)(H,16,17).
What are the key properties of 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115439687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).