4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

C12H17N3O3S — CID 61442086

IUPAC4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(CC(=O)N1CCCC1)Cc1csc(C(=O)O)n1
InChIInChI=1S/C12H17N3O3S/c1-14(7-10(16)15-4-2-3-5-15)6-9-8-19-11(13-9)12(17)18/h8H,2-7H2,1H3,(H,17,18)
InChIKeyBSFFNALEFKLVRS-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.90
Rot. Bonds5

About 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 61442086) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID61442086
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(CC(=O)N1CCCC1)Cc1csc(C(=O)O)n1
InChIInChI=1S/C12H17N3O3S/c1-14(7-10(16)15-4-2-3-5-15)6-9-8-19-11(13-9)12(17)18/h8H,2-7H2,1H3,(H,17,18)
InChIKeyBSFFNALEFKLVRS-UHFFFAOYSA-N
XLogP0.90
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 63632139
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 51073854
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664654
4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 63711703
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carbohydrazide
CID 55212863
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[[methyl-(2-methylcyclohexyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55005181
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
4-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664653
4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 61442086) is 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is CN(CC(=O)N1CCCC1)Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is BSFFNALEFKLVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-14(7-10(16)15-4-2-3-5-15)6-9-8-19-11(13-9)12(17)18/h8H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 61442086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).