2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C12H18N4O3S — CID 106020912

IUPAC2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCCC1CNC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N4O3S/c1-16-4-2-3-8(16)5-13-12(19)14-6-10-15-9(7-20-10)11(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyQURNTKVHFKLQGD-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.73
Rot. Bonds5

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

2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106020912) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106020912
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCCC1CNC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N4O3S/c1-16-4-2-3-8(16)5-13-12(19)14-6-10-15-9(7-20-10)11(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyQURNTKVHFKLQGD-UHFFFAOYSA-N
XLogP0.73
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771
2-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 113267463
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336
2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81043037
2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379785
5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106020904
2-[[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380362
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
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 106020912) is 2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is CN1CCCC1CNC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QURNTKVHFKLQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-16-4-2-3-8(16)5-13-12(19)14-6-10-15-9(7-20-10)11(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106020912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).