4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

C12H18N2O2S — CID 63632139

IUPAC4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(Cc1csc(C(=O)O)n1)CC1CCCC1
InChIInChI=1S/C12H18N2O2S/c1-14(6-9-4-2-3-5-9)7-10-8-17-11(13-10)12(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeySXDLZDRVTHFYBG-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.46
Rot. Bonds5

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

4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 63632139) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID63632139
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(Cc1csc(C(=O)O)n1)CC1CCCC1
InChIInChI=1S/C12H18N2O2S/c1-14(6-9-4-2-3-5-9)7-10-8-17-11(13-10)12(15)16/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeySXDLZDRVTHFYBG-UHFFFAOYSA-N
XLogP2.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 63711703
4-[[methyl-(2-methylcyclohexyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55005181
4-[[methyl(oxan-3-ylmethyl)amino]methyl]-1,3-thiazole-2-carbohydrazide
CID 55227227
4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664567
4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 61442086
1-cyclohexyl-N-methyl-N-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]methanamine
CID 62411662
4-(cyclopentylmethylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
CID 55179467
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664654
4-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664653
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 154733976
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62411836

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 63632139) is 4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is CN(Cc1csc(C(=O)O)n1)CC1CCCC1.
What is the InChIKey of 4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is SXDLZDRVTHFYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(6-9-4-2-3-5-9)7-10-8-17-11(13-10)12(15)16/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 63632139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).